Daily Papers

Lensless imaging enables compact and versatile computational cameras by replacing bulky optics with thin coded elements. However, reconstruction from the resulting measurements is challenging: large-footprint point-spread functions (PSFs) produce highly multiplexed observations, making inversion severely ill-conditioned and sensitive to calibration errors and model mismatch. While deep learning approaches, including hybrid models that incorporate physics priors, have shown promise, explicitly maintaining data fidelity throughout the network hierarchy remains difficult. Here, we propose the Integrated Forward-Inverse Network (IFIN), a physics-guided architecture that interleaves differentiable forward projections with learnable inverse updates at every scale, enabling complementary cues to be exploited jointly in the measurement and image domains. This bidirectional coupling supports progressive, physics-consistent refinement and permits system-constrained PSF kernel adaptation under model uncertainty. On challenging lensless benchmarks, including a newly introduced dataset, IFIN achieves state-of-the-art reconstruction quality. We further observe competitive performance on Gaussian deblurring and simulated inline holography reconstruction, suggesting that the same interleaving principle can extend beyond lensless cameras.

Film emulation reproduces the look of an analog film stock on a new digital photograph. We target its open-set form -- matching any reference film frame from a single example -- with a 3D lookup table (LUT) predicted from that reference. Real-time image enhancement predicts per-image weights over a fixed bank of 3D LUTs and blends them. We show this is a gated mixture of experts and inherits its failure: trained end-to-end against reconstruction, the gate collapses onto a single expert, so a bank of K LUTs delivers the capacity of one. An entropy term, the enhancement-setting analogue of mixture-of-experts load balancing, restores utilization and recovers about 1 dB PSNR. The deeper constraint survives: a fixed LUT basis is closed-set, freezing the achievable looks at training time. We therefore discard the basis and predict a single 3D LUT as a residual from a reference image (StyleLUTNet), trained by self-supervision on procedurally generated color transforms. The conditional design removes the gate and generalizes open-set to unseen film stocks without paired data or retraining. Around this color backbone we build Deep Analog, a film-emulation pipeline that adds histogram-based tone matching and a physics-informed optical renderer -- multi-scale grain and per-channel halation driven by parameters an inverse network regresses from the reference. On 350 self-supervised pairs the color stage reaches 22.05 dB PSNR / 0.925 SSIM and the full pipeline 21.72 dB / 0.923; the color path runs in 5.2 ms at 1080p (192 FPS) and exports a portable .cube LUT for standard editing tools. A second degeneracy in conditional LUT training -- residual-scale collapse -- shares the root cause and yields a general principle: auxiliary regularization must stay subordinate to reconstruction.

Supervised convolutional neural networks (CNNs) are widely used to solve imaging inverse problems, achieving state-of-the-art performance in numerous applications. However, despite their empirical success, these methods are poorly understood from a theoretical perspective and often treated as black boxes. To bridge this gap, we analyze trained neural networks through the lens of the Minimum Mean Square Error (MMSE) estimator, incorporating functional constraints that capture two fundamental inductive biases of CNNs: translation equivariance and locality via finite receptive fields. Under the empirical training distribution, we derive an analytic, interpretable, and tractable formula for this constrained variant, termed Local-Equivariant MMSE (LE-MMSE). Through extensive numerical experiments across various inverse problems (denoising, inpainting, deconvolution), datasets (FFHQ, CIFAR-10, FashionMNIST), and architectures (U-Net, ResNet, PatchMLP), we demonstrate that our theory matches the neural networks outputs (PSNR gtrsim25dB). Furthermore, we provide insights into the differences between physics-aware and physics-agnostic estimators, the impact of high-density regions in the training (patch) distribution, and the influence of other factors (dataset size, patch size, etc).

Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved, noisy, or dynamic, the problem of inferring graph structure from data becomes relevant. In this paper, we postulate a graph convolutional relationship between the observed and latent graphs, and formulate the graph learning task as a network inverse (deconvolution) problem. In lieu of eigendecomposition-based spectral methods or iterative optimization solutions, we unroll and truncate proximal gradient iterations to arrive at a parameterized neural network architecture that we call a Graph Deconvolution Network (GDN). GDNs can learn a distribution of graphs in a supervised fashion, perform link prediction or edge-weight regression tasks by adapting the loss function, and they are inherently inductive. We corroborate GDN's superior graph recovery performance and its generalization to larger graphs using synthetic data in supervised settings. Furthermore, we demonstrate the robustness and representation power of GDNs on real world neuroimaging and social network datasets.

Variational autoencoders (VAEs) are one of the deep generative models that have experienced enormous success over the past decades. However, in practice, they suffer from a problem called posterior collapse, which occurs when the encoder coincides, or collapses, with the prior taking no information from the latent structure of the input data into consideration. In this work, we introduce an inverse Lipschitz neural network into the decoder and, based on this architecture, provide a new method that can control in a simple and clear manner the degree of posterior collapse for a wide range of VAE models equipped with a concrete theoretical guarantee. We also illustrate the effectiveness of our method through several numerical experiments.

Proximal operators are ubiquitous in inverse problems, commonly appearing as part of algorithmic strategies to regularize problems that are otherwise ill-posed. Modern deep learning models have been brought to bear for these tasks too, as in the framework of plug-and-play or deep unrolling, where they loosely resemble proximal operators. Yet, something essential is lost in employing these purely data-driven approaches: there is no guarantee that a general deep network represents the proximal operator of any function, nor is there any characterization of the function for which the network might provide some approximate proximal. This not only makes guaranteeing convergence of iterative schemes challenging but, more fundamentally, complicates the analysis of what has been learned by these networks about their training data. Herein we provide a framework to develop learned proximal networks (LPN), prove that they provide exact proximal operators for a data-driven nonconvex regularizer, and show how a new training strategy, dubbed proximal matching, provably promotes the recovery of the log-prior of the true data distribution. Such LPN provide general, unsupervised, expressive proximal operators that can be used for general inverse problems with convergence guarantees. We illustrate our results in a series of cases of increasing complexity, demonstrating that these models not only result in state-of-the-art performance, but provide a window into the resulting priors learned from data.

The solution of linear inverse problems arising, for example, in signal and image processing is a challenging problem since the ill-conditioning amplifies, in the solution, the noise present in the data. Recently introduced algorithms based on deep learning overwhelm the more traditional model-based approaches in performance, but they typically suffer from instability with respect to data perturbation. In this paper, we theoretically analyze the trade-off between stability and accuracy of neural networks, when used to solve linear imaging inverse problems for not under-determined cases. Moreover, we propose different supervised and unsupervised solutions to increase the network stability and maintain a good accuracy, by means of regularization properties inherited from a model-based iterative scheme during the network training and pre-processing stabilizing operator in the neural networks. Extensive numerical experiments on image deblurring confirm the theoretical results and the effectiveness of the proposed deep learning-based approaches to handle noise on the data.

Graph representation learning is a fundamental research theme and can be generalized to benefit multiple downstream tasks from the node and link levels to the higher graph level. In practice, it is desirable to develop task-agnostic general graph representation learning methods that are typically trained in an unsupervised manner. Related research reveals that the power of graph representation learning methods depends on whether they can differentiate distinct graph structures as different embeddings and map isomorphic graphs to consistent embeddings (i.e., the isomorphic consistency of graph models). However, for task-agnostic general graph representation learning, existing unsupervised graph models, represented by the variational graph auto-encoders (VGAEs), can only keep the isomorphic consistency within the subgraphs of 1-hop neighborhoods and thus usually manifest inferior performance on the more difficult higher-level tasks. To overcome the limitations of existing unsupervised methods, in this paper, we propose the Isomorphic-Consistent VGAE (IsoC-VGAE) for multi-level task-agnostic graph representation learning. We first devise a decoding scheme to provide a theoretical guarantee of keeping the isomorphic consistency under the settings of unsupervised learning. We then propose the Inverse Graph Neural Network (Inv-GNN) decoder as its intuitive realization, which trains the model via reconstructing the GNN node embeddings with multi-hop neighborhood information, so as to maintain the high-order isomorphic consistency within the VGAE framework. We conduct extensive experiments on the representative graph learning tasks at different levels, including node classification, link prediction and graph classification, and the results verify that our proposed model generally outperforms both the state-of-the-art unsupervised methods and representative supervised methods.

Joint Alignment (JA) of images aims to align a collection of images into a unified coordinate frame, such that semantically-similar features appear at corresponding spatial locations. Most existing approaches often require long training times, large-capacity models, and extensive hyperparameter tuning. We introduce FastJAM, a rapid, graph-based method that drastically reduces the computational complexity of joint alignment tasks. FastJAM leverages pairwise matches computed by an off-the-shelf image matcher, together with a rapid nonparametric clustering, to construct a graph representing intra- and inter-image keypoint relations. A graph neural network propagates and aggregates these correspondences, efficiently predicting per-image homography parameters via image-level pooling. Utilizing an inverse-compositional loss, that eliminates the need for a regularization term over the predicted transformations (and thus also obviates the hyperparameter tuning associated with such terms), FastJAM performs image JA quickly and effectively. Experimental results on several benchmarks demonstrate that FastJAM achieves results better than existing modern JA methods in terms of alignment quality, while reducing computation time from hours or minutes to mere seconds. Our code is available at our project webpage, https://bgu-cs-vil.github.io/FastJAM/

Egocentric hand-object motion generation is crucial for immersive AR/VR and robotic imitation but remains challenging due to unstable viewpoints, self-occlusions, perspective distortion, and noisy ego-motion. Existing methods rely on predefined 3D object priors, limiting generalization to novel objects, which restricts their generalizability to novel objects. Meanwhile, recent multimodal approaches suffer from ambiguous generation from abstract textual cues, intricate pipelines for modeling 3D hand-object correlation, and compounding errors in open-loop prediction. We propose MEgoHand, a multimodal framework that synthesizes physically plausible hand-object interactions from egocentric RGB, text, and initial hand pose. MEgoHand introduces a bi-level architecture: a high-level "cerebrum" leverages a vision language model (VLM) to infer motion priors from visual-textual context and a monocular depth estimator for object-agnostic spatial reasoning, while a low-level DiT-based flow-matching policy generates fine-grained trajectories with temporal orthogonal filtering to enhance stability. To address dataset inconsistency, we design a dataset curation paradigm with an Inverse MANO Retargeting Network and Virtual RGB-D Renderer, curating a unified dataset of 3.35M RGB-D frames, 24K interactions, and 1.2K objects. Extensive experiments across five in-domain and two cross-domain datasets demonstrate the effectiveness of MEgoHand, achieving substantial reductions in wrist translation error (86.9%) and joint rotation error (34.1%), highlighting its capacity to accurately model fine-grained hand joint structures and generalize robustly across diverse scenarios.

We propose a neural network for both forward and inverse continuous nonlinear Fourier transforms, NFT and INFT respectively. We demonstrate the network's capability to perform NFT and INFT for a random mix of NFDM-QAM signals. The network transformations (NFT and INFT) exhibit true characteristics of these transformations; they are significantly different for low and high-power input pulses. The network shows adequate accuracy with an RMSE of 5e-3 for forward and 3e-2 for inverse transforms. We further show that the trained network can be used to perform general nonlinear Fourier transforms on arbitrary pulses beyond the training pulse types.

We prove an inverse approximation theorem for the approximation of nonlinear sequence-to-sequence relationships using recurrent neural networks (RNNs). This is a so-called Bernstein-type result in approximation theory, which deduces properties of a target function under the assumption that it can be effectively approximated by a hypothesis space. In particular, we show that nonlinear sequence relationships that can be stably approximated by nonlinear RNNs must have an exponential decaying memory structure - a notion that can be made precise. This extends the previously identified curse of memory in linear RNNs into the general nonlinear setting, and quantifies the essential limitations of the RNN architecture for learning sequential relationships with long-term memory. Based on the analysis, we propose a principled reparameterization method to overcome the limitations. Our theoretical results are confirmed by numerical experiments. The code has been released in https://github.com/radarFudan/Curse-of-memory

Given the existence of various forward and inverse problems in combustion studies and applications that necessitate distinct methods for resolution, a framework to solve them in a unified way is critically needed. A promising approach is the integration of machine learning methods with governing equations of combustion systems, which exhibits superior generality and few-shot learning ability compared to purely data-driven methods. In this work, the FlamePINN-1D framework is proposed to solve the forward and inverse problems of 1D laminar flames based on physics-informed neural networks. Three cases with increasing complexity have been tested: Case 1 are freely-propagating premixed (FPP) flames with simplified physical models, while Case 2 and Case 3 are FPP and counterflow premixed (CFP) flames with detailed models, respectively. For forward problems, FlamePINN-1D aims to solve the flame fields and infer the unknown eigenvalues (such as laminar flame speeds) under the constraints of governing equations and boundary conditions. For inverse problems, FlamePINN-1D aims to reconstruct the continuous fields and infer the unknown parameters (such as transport and chemical kinetics parameters) from noisy sparse observations of the flame. Our results strongly validate these capabilities of FlamePINN-1D across various flames and working conditions. Compared to traditional methods, FlamePINN-1D is differentiable and mesh-free, exhibits no discretization errors, and is easier to implement for inverse problems. The inverse problem results also indicate the possibility of optimizing chemical mechanisms from measurements of laboratory 1D flames. Furthermore, some proposed strategies, such as hard constraints and thin-layer normalization, are proven to be essential for the robust learning of FlamePINN-1D. The code for this paper is partially available at https://github.com/CAME-THU/FlamePINN-1D.

Incorporating prior information into inverse problems, e.g. via maximum-a-posteriori estimation, is an important technique for facilitating robust inverse problem solutions. In this paper, we devise two novel approaches for linear inverse problems that permit problem-specific statistical prior selections within the compound Gaussian (CG) class of distributions. The CG class subsumes many commonly used priors in signal and image reconstruction methods including those of sparsity-based approaches. The first method developed is an iterative algorithm, called generalized compound Gaussian least squares (G-CG-LS), that minimizes a regularized least squares objective function where the regularization enforces a CG prior. G-CG-LS is then unrolled, or unfolded, to furnish our second method, which is a novel deep regularized (DR) neural network, called DR-CG-Net, that learns the prior information. A detailed computational theory on convergence properties of G-CG-LS and thorough numerical experiments for DR-CG-Net are provided. Due to the comprehensive nature of the CG prior, these experiments show that DR-CG-Net outperforms competitive prior art methods in tomographic imaging and compressive sensing, especially in challenging low-training scenarios.

Magnetic Resonance Imaging can produce detailed images of the anatomy and physiology of the human body that can assist doctors in diagnosing and treating pathologies such as tumours. However, MRI suffers from very long acquisition times that make it susceptible to patient motion artifacts and limit its potential to deliver dynamic treatments. Conventional approaches such as Parallel Imaging and Compressed Sensing allow for an increase in MRI acquisition speed by reconstructing MR images from sub-sampled MRI data acquired using multiple receiver coils. Recent advancements in Deep Learning combined with Parallel Imaging and Compressed Sensing techniques have the potential to produce high-fidelity reconstructions from highly accelerated MRI data. In this work we present a novel Deep Learning-based Inverse Problem solver applied to the task of Accelerated MRI Reconstruction, called the Recurrent Variational Network (RecurrentVarNet), by exploiting the properties of Convolutional Recurrent Neural Networks and unrolled algorithms for solving Inverse Problems. The RecurrentVarNet consists of multiple recurrent blocks, each responsible for one iteration of the unrolled variational optimization scheme for solving the inverse problem of multi-coil Accelerated MRI Reconstruction. Contrary to traditional approaches, the optimization steps are performed in the observation domain (k-space) instead of the image domain. Each block of the RecurrentVarNet refines the observed k-space and comprises a data consistency term and a recurrent unit which takes as input a learned hidden state and the prediction of the previous block. Our proposed method achieves new state of the art qualitative and quantitative reconstruction results on 5-fold and 10-fold accelerated data from a public multi-coil brain dataset, outperforming previous conventional and deep learning-based approaches.

Inverse problems in partial differential equations (PDEs) involve estimating the physical parameters of a system from observed spatiotemporal solution fields.Neural networks are well-suited for PDE parameter estimation due to their capability to model function-to-function space transformations. While existing benchmarks of machine learning methods for PDEs primarily focus on the forward problem, there are no similar comprehensive studies and benchmark datasets on PDE inverse problems, i.e., mapping solution fields to underlying physical parameters. We fill this gap by introducing PDEInvBench, a comprehensive benchmark dataset consisting of numerical simulations for both time-dependent and time-independent PDEs across a wide range of physical behaviors and parameters. Our dataset includes evaluation splits that assess performance in both in-distribution and various out-of-distribution settings. Using our benchmark dataset, we comprehensively explore the design space of neural networks for PDE inverse problems along three key dimensions: (1) optimization procedures, analyzing the role of supervised, self-supervised, and test-time training objectives on performance, (2) problem representations, where we study the value of architectural choices with different inductive biases and various conditioning strategies, and (3) scaling, which we perform with respect to both model and data size. Our experiments reveal several practical insights: 1) neural networks perform best with a two-stage training procedure: initial supervision with PDE parameters followed by test-time fine-tuning using the PDE residual, 2) incorporating PDE derivatives as input features consistently improves accuracy, and 3) increasing the diversity of initial conditions in the training data yields greater performance gains than expanding the range of PDE parameters. We make our dataset and codebase publicly available.

Data inconsistency leads to a slow training process when deep neural networks are used for the inverse design of photonic devices, an issue that arises from the fundamental property of non-uniqueness in all inverse scattering problems. Here we show that by combining forward modeling and inverse design in a tandem architecture, one can overcome this fundamental issue, allowing deep neural networks to be effectively trained by data sets that contain non-unique electromagnetic scattering instances. This paves the way for using deep neural networks to design complex photonic structures that requires large training sets.

Despite the great promise of the physics-informed neural networks (PINNs) in solving forward and inverse problems, several technical challenges are present as roadblocks for more complex and realistic applications. First, most existing PINNs are based on point-wise formulation with fully-connected networks to learn continuous functions, which suffer from poor scalability and hard boundary enforcement. Second, the infinite search space over-complicates the non-convex optimization for network training. Third, although the convolutional neural network (CNN)-based discrete learning can significantly improve training efficiency, CNNs struggle to handle irregular geometries with unstructured meshes. To properly address these challenges, we present a novel discrete PINN framework based on graph convolutional network (GCN) and variational structure of PDE to solve forward and inverse partial differential equations (PDEs) in a unified manner. The use of a piecewise polynomial basis can reduce the dimension of search space and facilitate training and convergence. Without the need of tuning penalty parameters in classic PINNs, the proposed method can strictly impose boundary conditions and assimilate sparse data in both forward and inverse settings. The flexibility of GCNs is leveraged for irregular geometries with unstructured meshes. The effectiveness and merit of the proposed method are demonstrated over a variety of forward and inverse computational mechanics problems governed by both linear and nonlinear PDEs.

Invertible neural networks (INNs) are neural network architectures with invertibility by design. Thanks to their invertibility and the tractability of Jacobian, INNs have various machine learning applications such as probabilistic modeling, generative modeling, and representation learning. However, their attractive properties often come at the cost of restricting the layer designs, which poses a question on their representation power: can we use these models to approximate sufficiently diverse functions? To answer this question, we have developed a general theoretical framework to investigate the representation power of INNs, building on a structure theorem of differential geometry. The framework simplifies the approximation problem of diffeomorphisms, which enables us to show the universal approximation properties of INNs. We apply the framework to two representative classes of INNs, namely Coupling-Flow-based INNs (CF-INNs) and Neural Ordinary Differential Equations (NODEs), and elucidate their high representation power despite the restrictions on their architectures.

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems.In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.

It is widely believed that the success of deep convolutional networks is based on progressively discarding uninformative variability about the input with respect to the problem at hand. This is supported empirically by the difficulty of recovering images from their hidden representations, in most commonly used network architectures. In this paper we show via a one-to-one mapping that this loss of information is not a necessary condition to learn representations that generalize well on complicated problems, such as ImageNet. Via a cascade of homeomorphic layers, we build the i-RevNet, a network that can be fully inverted up to the final projection onto the classes, i.e. no information is discarded. Building an invertible architecture is difficult, for one, because the local inversion is ill-conditioned, we overcome this by providing an explicit inverse. An analysis of i-RevNets learned representations suggests an alternative explanation for the success of deep networks by a progressive contraction and linear separation with depth. To shed light on the nature of the model learned by the i-RevNet we reconstruct linear interpolations between natural image representations.

Inverse kinematics (IK) is a core operation in animation, robotics, and biomechanics: given Cartesian constraints, recover joint rotations under a known kinematic tree. In many real-time human avatar pipelines, the available signal per frame is a sparse set of tracked 3D joint positions, whereas animation systems require joint orientations to drive skinning. Recovering full orientations from positions is underconstrained, most notably because twist about bone axes is ambiguous, and classical IK solvers typically rely on iterative optimization that can be slow and sensitive to noisy inputs. We introduce IK-GAT, a lightweight graph-attention network that reconstructs full-body joint orientations from 3D joint positions in a single forward pass. The model performs message passing over the skeletal parent-child graph to exploit kinematic structure during rotation inference. To simplify learning, IK-GAT predicts rotations in a bone-aligned world-frame representation anchored to rest-pose bone frames. This parameterization makes the twist axis explicit and is exactly invertible to standard parent-relative local rotations given the kinematic tree and rest pose. The network uses a continuous 6D rotation representation and is trained with a geodesic loss on SO(3) together with an optional forward-kinematics consistency regularizer. IK-GAT produces animation-ready local rotations that can directly drive a rigged avatar or be converted to pose parameters of SMPL-like body models for real-time and online applications. With 374K parameters and over 650 FPS on CPU, IK-GAT outperforms VPoser-based per-frame iterative optimization without warm-start at significantly lower cost, and is robust to initial pose and input noise

Motion degradation, manifested as blur in global shutter (GS) images or rolling shutter (RS) distortion in RS counterparts, remains a fundamental challenge in computational imaging, especially under fast motion or low-light conditions. While prior works have treated blur decomposition and RS temporal super-resolution as separate tasks, this separation fails to exploit their intrinsic complementarity. In this paper, we propose a unified framework to invert motion degradation and reenact imaging moment by jointly leveraging the complementary characteristics of GS blur and RS distortion. To this end, we introduce a novel dual-shutter setup that captures synchronized blur-RS image pairs and demonstrate that this combination effectively resolves temporal and spatial ambiguities inherent in both modalities. For allowing flexible performance-cost trade-offs, we further extend this dual-shutter setup to a stereo Blur-RS configuration with a narrow baseline. In addition, we construct a triaxial imaging system to collect a real-world dataset with aligned GS-RS pairs and ground-truth high-speed frames, enabling robust training and evaluation beyond synthetic data. Our proposed network explicitly disentangles motion into context-aware and temporally-sensitive representations via a dual-stream motion interpretation module, followed by a self-prompted frame reconstruction stage. Extensive experiments validate the superiority and generalizability of our approach, establishing a new paradigm for realistic high-speed video reconstruction under complex motion degradations. Codes and more resources are available at https://jixiang2016.github.io/dualBR_site/.

As post-training processes utilize increasingly large datasets and base models continue to grow in size, the computational demands and implementation challenges of existing algorithms are escalating significantly. In this paper, we propose modeling the changes at the logits level during post-training using a separate neural network (i.e., the value network). After training this network on a small base model using demonstrations, this network can be seamlessly integrated with other pre-trained models during inference, enables them to achieve similar capability enhancements. We systematically investigate the best practices for this paradigm in terms of pre-training weights and connection schemes. We demonstrate that the resulting value network has broad transferability across pre-trained models of different parameter sizes within the same family, models undergoing continuous pre-training within the same family, and models with different vocabularies across families. In certain cases, it can achieve performance comparable to full-parameter fine-tuning. Furthermore, we explore methods to enhance the transferability of the value model and prevent overfitting to the base model used during training.

Recovering the physical attributes of an object's appearance from its images captured under an unknown illumination is challenging yet essential for photo-realistic rendering. Recent approaches adopt the emerging implicit scene representations and have shown impressive results.However, they unanimously adopt a surface-based representation,and hence can not well handle scenes with very complex geometry, translucent object and etc. In this paper, we propose to conduct inverse volume rendering, in contrast to surface-based, by representing a scene using microflake volume, which assumes the space is filled with infinite small flakes and light reflects or scatters at each spatial location according to microflake distributions. We further adopt the coordinate networks to implicitly encode the microflake volume, and develop a differentiable microflake volume renderer to train the network in an end-to-end way in principle.Our NeMF enables effective recovery of appearance attributes for highly complex geometry and scattering object, enables high-quality relighting, material editing, and especially simulates volume rendering effects, such as scattering, which is infeasible for surface-based approaches.

We report the effects of replacing the scaled dot-product (within softmax) attention with the negative-log of Euclidean distance. This form of attention simplifies to inverse distance weighting interpolation. Used in simple one hidden layer networks and trained with vanilla cross-entropy loss on classification problems, it tends to produce a key matrix containing prototypes and a value matrix with corresponding logits. We also show that the resulting interpretable networks can be augmented with manually-constructed prototypes to perform low-impact handling of special cases.

Inverse problems in image reconstruction are fundamentally complicated by unknown noise properties. Classical iterative deconvolution approaches amplify noise and require careful parameter selection for an optimal trade-off between sharpness and grain. Deep learning methods allow for flexible parametrization of the noise and learning its properties directly from the data. Recently, self-supervised blind-spot neural networks were successfully adopted for image deconvolution by including a known point-spread function in the end-to-end training. However, their practical application has been limited to 2D images in the biomedical domain because it implies large kernels that are poorly optimized. We tackle this problem with Fast Fourier Transform convolutions that provide training speed-up in 3D microscopy deconvolution tasks. Further, we propose to adopt a Siamese invariance loss for deconvolution and empirically identify its optimal position in the neural network between blind-spot and full image branches. The experimental results show that our improved framework outperforms the previous state-of-the-art deconvolution methods with a known point spread function.

This work presents the network architecture EVP (Enhanced Visual Perception). EVP builds on the previous work VPD which paved the way to use the Stable Diffusion network for computer vision tasks. We propose two major enhancements. First, we develop the Inverse Multi-Attentive Feature Refinement (IMAFR) module which enhances feature learning capabilities by aggregating spatial information from higher pyramid levels. Second, we propose a novel image-text alignment module for improved feature extraction of the Stable Diffusion backbone. The resulting architecture is suitable for a wide variety of tasks and we demonstrate its performance in the context of single-image depth estimation with a specialized decoder using classification-based bins and referring segmentation with an off-the-shelf decoder. Comprehensive experiments conducted on established datasets show that EVP achieves state-of-the-art results in single-image depth estimation for indoor (NYU Depth v2, 11.8% RMSE improvement over VPD) and outdoor (KITTI) environments, as well as referring segmentation (RefCOCO, 2.53 IoU improvement over ReLA). The code and pre-trained models are publicly available at https://github.com/Lavreniuk/EVP.

Inverse rendering aims to recover both 3D geometry and physically meaningful material properties from images, enabling applications such as relighting and novel view synthesis. Optimization-based methods achieve high fidelity but require costly per-scene fitting, while image-space learning-based approaches often suffer from multi-view inconsistencies and lack an explicit 3D representation for stable novel view rendering. We present a feed-forward multi-view reconstruction framework for inverse rendering that directly predicts a structured 3D Gaussian representation with intrinsic material attributes. Each Gaussian primitive is parameterized by mean, normal, opacity, rotation, scale, albedo, metallic, and roughness, enabling a disentangled and physically grounded scene representation. Our model integrates priors from a material estimation network with a multi-view 3D reconstruction backbone, allowing joint prediction of geometry and reflectance parameters in a single forward pass. Experiments on synthetic and real-world datasets demonstrate improved multi-view consistency compared to 2D baselines, accurate material recovery, and stable novel view rendering. Our representation further supports physically-based relighting and more faithful modeling of view-dependent effects compared to existing RGB-based feed-forward reconstruction methods. Our project webpage is: https://poliik.github.io/invsplat/{https://poliik.github.io/invsplat/}.

Image registration is the process of bringing different images into a common coordinate system - a technique widely used in various applications of computer vision, such as remote sensing, image retrieval, and, most commonly, medical imaging. Deep learning based techniques have been applied successfully to tackle various complex medical image processing problems, including medical image registration. Over the years, several image registration techniques have been proposed using deep learning. Deformable image registration techniques such as Voxelmorph have been successful in capturing finer changes and providing smoother deformations. However, Voxelmorph, as well as ICNet and FIRE, do not explicitly encode global dependencies (i.e. the overall anatomical view of the supplied image) and, therefore, cannot track large deformations. In order to tackle the aforementioned problems, this paper extends the Voxelmorph approach in three different ways. To improve the performance in case of small as well as large deformations, supervision of the model at different resolutions has been integrated using a multi-scale UNet. To support the network to learn and encode the minute structural co-relations of the given image-pairs, a self-constructing graph network (SCGNet) has been used as the latent of the multi-scale UNet - which can improve the learning process of the model and help the model to generalise better. And finally, to make the deformations inverse-consistent, cycle consistency loss has been employed. On the task of registration of brain MRIs, the proposed method achieved significant improvements over ANTs and VoxelMorph, obtaining a Dice score of 0.8013 \pm 0.0243 for intramodal and 0.6211 \pm 0.0309 for intermodal, while VoxelMorph achieved 0.7747 \pm 0.0260 and 0.6071 \pm 0.0510, respectively

We describe an exact algorithm to solve linear systems of the form Hx=b where H is the Hessian of a deep net. The method computes Hessian-inverse-vector products without storing the Hessian or its inverse. It requires time and storage that scale linearly in the number of layers. This is in contrast to the naive approach of first computing the Hessian, then solving the linear system, which takes storage and time that are respectively quadratic and cubic in the number of layers. The Hessian-inverse-vector product method scales roughly like Pearlmutter's algorithm for computing Hessian-vector products.

In the training of neural networks, adaptive moment estimation (Adam) typically converges fast but exhibits suboptimal generalization performance. A widely accepted explanation for its defect in generalization is that it often tends to converge to sharp minima. To enhance its ability to find flat minima, we propose its new variant named inverse Adam (InvAdam). The key improvement of InvAdam lies in its parameter update mechanism, which is opposite to that of Adam. Specifically, it computes element-wise multiplication of the first-order and second-order moments, while Adam computes the element-wise division of these two moments. This modification aims to increase the step size of the parameter update when the elements in the second-order moments are large and vice versa, which helps the parameter escape sharp minima and stay at flat ones. However, InvAdam's update mechanism may face challenges in convergence. To address this challenge, we propose dual Adam (DualAdam), which integrates the update mechanisms of both Adam and InvAdam, ensuring convergence while enhancing generalization performance. Additionally, we introduce the diffusion theory to mathematically demonstrate InvAdam's ability to escape sharp minima. Extensive experiments are conducted on image classification tasks and large language model (LLM) fine-tuning. The results validate that DualAdam outperforms Adam and its state-of-the-art variants in terms of generalization performance. The code is publicly available at https://github.com/LongJin-lab/DualAdam.

Innovations like protein diffusion have enabled significant progress in de novo protein design, which is a vital topic in life science. These methods typically depend on protein structure encoders to model residue backbone frames, where atoms do not exist. Most prior encoders rely on atom-wise features, such as angles and distances between atoms, which are not available in this context. Thus far, only several simple encoders, such as IPA, have been proposed for this scenario, exposing the frame modeling as a bottleneck. In this work, we proffer the Vector Field Network (VFN), which enables network layers to perform learnable vector computations between coordinates of frame-anchored virtual atoms, thus achieving a higher capability for modeling frames. The vector computation operates in a manner similar to a linear layer, with each input channel receiving 3D virtual atom coordinates instead of scalar values. The multiple feature vectors output by the vector computation are then used to update the residue representations and virtual atom coordinates via attention aggregation. Remarkably, VFN also excels in modeling both frames and atoms, as the real atoms can be treated as the virtual atoms for modeling, positioning VFN as a potential universal encoder. In protein diffusion (frame modeling), VFN exhibits an impressive performance advantage over IPA, excelling in terms of both designability (67.04% vs. 53.58%) and diversity (66.54% vs. 51.98%). In inverse folding (frame and atom modeling), VFN outperforms the previous SoTA model, PiFold (54.7% vs. 51.66%), on sequence recovery rate. We also propose a method of equipping VFN with the ESM model, which significantly surpasses the previous ESM-based SoTA (62.67% vs. 55.65%), LM-Design, by a substantial margin.

In this paper, we focus on the crowd localization task, a crucial topic of crowd analysis. Most regression-based methods utilize convolution neural networks (CNN) to regress a density map, which can not accurately locate the instance in the extremely dense scene, attributed to two crucial reasons: 1) the density map consists of a series of blurry Gaussian blobs, 2) severe overlaps exist in the dense region of the density map. To tackle this issue, we propose a novel Focal Inverse Distance Transform (FIDT) map for the crowd localization task. Compared with the density maps, the FIDT maps accurately describe the persons' locations without overlapping in dense regions. Based on the FIDT maps, a Local-Maxima-Detection-Strategy (LMDS) is derived to effectively extract the center point for each individual. Furthermore, we introduce an Independent SSIM (I-SSIM) loss to make the model tend to learn the local structural information, better recognizing local maxima. Extensive experiments demonstrate that the proposed method reports state-of-the-art localization performance on six crowd datasets and one vehicle dataset. Additionally, we find that the proposed method shows superior robustness on the negative and extremely dense scenes, which further verifies the effectiveness of the FIDT maps. The code and model will be available at https://github.com/dk-liang/FIDTM.

Graphical models are widely used in science to represent joint probability distributions with an underlying conditional dependence structure. The inverse problem of learning a discrete graphical model given i.i.d samples from its joint distribution can be solved with near-optimal sample complexity using a convex optimization method known as Generalized Regularized Interaction Screening Estimator (GRISE). But the computational cost of GRISE becomes prohibitive when the energy function of the true graphical model has higher-order terms. We introduce NeurISE, a neural net based algorithm for graphical model learning, to tackle this limitation of GRISE. We use neural nets as function approximators in an Interaction Screening objective function. The optimization of this objective then produces a neural-net representation for the conditionals of the graphical model. NeurISE algorithm is seen to be a better alternative to GRISE when the energy function of the true model has a high order with a high degree of symmetry. In these cases NeurISE is able to find the correct parsimonious representation for the conditionals without being fed any prior information about the true model. NeurISE can also be used to learn the underlying structure of the true model with some simple modifications to its training procedure. In addition, we also show a variant of NeurISE that can be used to learn a neural net representation for the full energy function of the true model.

Procedural Content Generation (PCG) is powerful in creating high-quality 3D contents, yet controlling it to produce desired shapes is difficult and often requires extensive parameter tuning. Inverse Procedural Content Generation aims to automatically find the best parameters under the input condition. However, existing sampling-based and neural network-based methods still suffer from numerous sample iterations or limited controllability. In this work, we present DI-PCG, a novel and efficient method for Inverse PCG from general image conditions. At its core is a lightweight diffusion transformer model, where PCG parameters are directly treated as the denoising target and the observed images as conditions to control parameter generation. DI-PCG is efficient and effective. With only 7.6M network parameters and 30 GPU hours to train, it demonstrates superior performance in recovering parameters accurately, and generalizing well to in-the-wild images. Quantitative and qualitative experiment results validate the effectiveness of DI-PCG in inverse PCG and image-to-3D generation tasks. DI-PCG offers a promising approach for efficient inverse PCG and represents a valuable exploration step towards a 3D generation path that models how to construct a 3D asset using parametric models.

A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastically accelerate the computation of catalytic activity descriptors such as adsorption energies. Here we introduce AdsorbRL, a Deep Reinforcement Learning agent aiming to identify potential catalysts given a multi-objective binding energy target, trained using offline learning on the Open Catalyst 2020 and Materials Project data sets. We experiment with Deep Q-Network agents to traverse the space of all ~160,000 possible unary, binary and ternary compounds of 55 chemical elements, with very sparse rewards based on adsorption energy known for only between 2,000 and 3,000 catalysts per adsorbate. To constrain the actions space, we introduce Random Edge Traversal and train a single-objective DQN agent on the known states subgraph, which we find strengthens target binding energy by an average of 4.1 eV. We extend this approach to multi-objective, goal-conditioned learning, and train a DQN agent to identify materials with the highest (respectively lowest) adsorption energies for multiple simultaneous target adsorbates. We experiment with Objective Sub-Sampling, a novel training scheme aimed at encouraging exploration in the multi-objective setup, and demonstrate simultaneous adsorption energy improvement across all target adsorbates, by an average of 0.8 eV. Overall, our results suggest strong potential for Deep Reinforcement Learning applied to the inverse catalysts design problem.

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional architectures in a causal multi-headed graph mechanism, to realize a generative pretrained model. The model is applied to predict secondary structure content (per-residue level and overall content), protein solubility, and sequencing tasks. Further trained on inverse tasks, the model is rendered capable of designing proteins with these properties as target features. The model is formulated as a general framework, completely prompt-based, and can be adapted for a variety of downstream tasks. We find that adding additional tasks yields emergent synergies that the model exploits in improving overall performance, beyond what would be possible by training a model on each dataset alone. Case studies are presented to validate the method, yielding protein designs specifically focused on structural proteins, but also exploring the applicability in the design of soluble, antimicrobial biomaterials. While our model is trained to ultimately perform 8 distinct tasks, with available datasets it can be extended to solve additional problems. In a broader sense, this work illustrates a form of multiscale modeling that relates a set of ultimate building blocks (here, byte-level utf8 characters) to complex output. This materiomic scheme captures complex emergent relationships between universal building block and resulting properties via a synergizing learning capacity to express a set of potentialities embedded in the knowledge used in training, via the interplay of universality and diversity.

Image denoisers have been shown to be powerful priors for solving inverse problems in imaging. In this work, we introduce a generalization of these methods that allows any image restoration network to be used as an implicit prior. The proposed method uses priors specified by deep neural networks pre-trained as general restoration operators. The method provides a principled approach for adapting state-of-the-art restoration models for other inverse problems. Our theoretical result analyzes its convergence to a stationary point of a global functional associated with the restoration operator. Numerical results show that the method using a super-resolution prior achieves state-of-the-art performance both quantitatively and qualitatively. Overall, this work offers a step forward for solving inverse problems by enabling the use of powerful pre-trained restoration models as priors.

We present Recurrent Fitting (ReFit), a neural network architecture for single-image, parametric 3D human reconstruction. ReFit learns a feedback-update loop that mirrors the strategy of solving an inverse problem through optimization. At each iterative step, it reprojects keypoints from the human model to feature maps to query feedback, and uses a recurrent-based updater to adjust the model to fit the image better. Because ReFit encodes strong knowledge of the inverse problem, it is faster to train than previous regression models. At the same time, ReFit improves state-of-the-art performance on standard benchmarks. Moreover, ReFit applies to other optimization settings, such as multi-view fitting and single-view shape fitting. Project website: https://yufu-wang.github.io/refit_humans/

Graph neural networks are commonly described through family-specific equations whose notation obscures shared computations and structural differences. We introduce a common layer equation that represents covered architectures through seven components: an update domain, channel set, propagation bank, per-channel message maps, channel-fusion operator, ego/residual map, and update map. The central factorization separates where information moves, encoded by the propagation bank, from what moves, encoded by the message maps. Function-valued fillings extend the same equation across local message passing, attention, spectral filtering, global communication, relation-specific channels, higher-order domains, and geometric messages. We make this unification explicit and checkable through worked reductions of canonical layers and component assignments spanning seven nonexclusive architectural families. A fixed slot discipline assigns operations by computational role and defines the framework's coverage boundary. The decomposition also yields component-level theoretical insights: under endpoint-local messages and node-local updates, operator support bounds one-layer dependencies, and one-layer global mixing requires a full effective operator row under the stated hypotheses. The resulting framework organizes more than 200 architectures in a common design space, enables component-wise comparison and generation of structurally consistent architectures, and connects propagation choices to oversmoothing, oversquashing, heterophily, and expressivity. It further exposes the empirical inverse problem of mapping measurable graph and task properties to validated component choices.

It is well-known that inverse dynamics models can improve tracking performance in robot control. These models need to precisely capture the robot dynamics, which consist of well-understood components, e.g., rigid body dynamics, and effects that remain challenging to capture, e.g., stick-slip friction and mechanical flexibilities. Such effects exhibit hysteresis and partial observability, rendering them, particularly challenging to model. Hence, hybrid models, which combine a physical prior with data-driven approaches are especially well-suited in this setting. We present a novel hybrid model formulation that enables us to identify fully physically consistent inertial parameters of a rigid body dynamics model which is paired with a recurrent neural network architecture, allowing us to capture unmodeled partially observable effects using the network memory. We compare our approach against state-of-the-art inverse dynamics models on a 7 degree of freedom manipulator. Using data sets obtained through an optimal experiment design approach, we study the accuracy of offline torque prediction and generalization capabilities of joint learning methods. In control experiments on the real system, we evaluate the model as a feed-forward term for impedance control and show the feedback gains can be drastically reduced to achieve a given tracking accuracy.

Second-order optimizers, maintaining a matrix termed a preconditioner, are superior to first-order optimizers in both theory and practice. The states forming the preconditioner and its inverse root restrict the maximum size of models trained by second-order optimizers. To address this, compressing 32-bit optimizer states to lower bitwidths has shown promise in reducing memory usage. However, current approaches only pertain to first-order optimizers. In this paper, we propose the first 4-bit second-order optimizers, exemplified by 4-bit Shampoo, maintaining performance similar to that of 32-bit ones. We show that quantizing the eigenvector matrix of the preconditioner in 4-bit Shampoo is remarkably better than quantizing the preconditioner itself both theoretically and experimentally. By rectifying the orthogonality of the quantized eigenvector matrix, we enhance the approximation of the preconditioner's eigenvector matrix, which also benefits the computation of its inverse 4-th root. Besides, we find that linear square quantization slightly outperforms dynamic tree quantization when quantizing second-order optimizer states. Evaluation on various networks for image classification demonstrates that our 4-bit Shampoo achieves comparable test accuracy to its 32-bit counterpart while being more memory-efficient. The source code will be made available.

Denoising diffusion models have emerged as the go-to framework for solving inverse problems in imaging. A critical concern regarding these models is their performance on out-of-distribution (OOD) tasks, which remains an under-explored challenge. Realistic reconstructions inconsistent with the measured data can be generated, hallucinating image features that are uniquely present in the training dataset. To simultaneously enforce data-consistency and leverage data-driven priors, we introduce a novel sampling framework called Steerable Conditional Diffusion. This framework adapts the denoising network specifically to the available measured data. Utilising our proposed method, we achieve substantial enhancements in OOD performance across diverse imaging modalities, advancing the robust deployment of denoising diffusion models in real-world applications.

In recent years, large convolutional neural networks have been widely used as tools for image deblurring, because of their ability in restoring images very precisely. It is well known that image deblurring is mathematically modeled as an ill-posed inverse problem and its solution is difficult to approximate when noise affects the data. Really, one limitation of neural networks for deblurring is their sensitivity to noise and other perturbations, which can lead to instability and produce poor reconstructions. In addition, networks do not necessarily take into account the numerical formulation of the underlying imaging problem, when trained end-to-end. In this paper, we propose some strategies to improve stability without losing to much accuracy to deblur images with deep-learning based methods. First, we suggest a very small neural architecture, which reduces the execution time for training, satisfying a green AI need, and does not extremely amplify noise in the computed image. Second, we introduce a unified framework where a pre-processing step balances the lack of stability of the following, neural network-based, step. Two different pre-processors are presented: the former implements a strong parameter-free denoiser, and the latter is a variational model-based regularized formulation of the latent imaging problem. This framework is also formally characterized by mathematical analysis. Numerical experiments are performed to verify the accuracy and stability of the proposed approaches for image deblurring when unknown or not-quantified noise is present; the results confirm that they improve the network stability with respect to noise. In particular, the model-based framework represents the most reliable trade-off between visual precision and robustness.

The long-tailed distribution is a common phenomenon in the real world. Extracted large scale image datasets inevitably demonstrate the long-tailed property and models trained with imbalanced data can obtain high performance for the over-represented categories, but struggle for the under-represented categories, leading to biased predictions and performance degradation. To address this challenge, we propose a novel de-biasing method named Inverse Image Frequency (IIF). IIF is a multiplicative margin adjustment transformation of the logits in the classification layer of a convolutional neural network. Our method achieves stronger performance than similar works and it is especially useful for downstream tasks such as long-tailed instance segmentation as it produces fewer false positive detections. Our extensive experiments show that IIF surpasses the state of the art on many long-tailed benchmarks such as ImageNet-LT, CIFAR-LT, Places-LT and LVIS, reaching 55.8% top-1 accuracy with ResNet50 on ImageNet-LT and 26.2% segmentation AP with MaskRCNN on LVIS. Code available at https://github.com/kostas1515/iif

MRI reconstruction from undersampled k-space measurements is an ill-posed inverse problem. Physics-driven deep learning (PD-DL) methods have shown strong performance for this task by combining the MRI forward model with learned image regularization within algorithm-unrolling frameworks. However, most existing PD-DL methods reconstruct complex-valued images directly, thereby implicitly coupling magnitude and phase within a single learned representation. This coupled regularization may be suboptimal in reconstruction settings where accurate phase modeling plays an important role, such as partial Fourier (PF) imaging, where recovery of the omitted asymmetric k-space measurements depends on the underlying image phase. In such scenarios, explicit modeling of magnitude and phase as separate components may reduce the reliance on externally estimated or predefined phase information. To this end, we propose UMPIRE-Net (Unrolled Magnitude-Phase In REgularization Network), a PD-DL method that introduces separate learned regularizers for magnitude and phase components, together with a novel data-fidelity formulation that enforces measurements consistency. We evaluate UMPIRE-Net for accelerated MRI with PF across different datasets and acceleration factors. Experimental results demonstrate that our proposed method improves reconstruction quality compared with a conventional complex-valued PD-DL baseline, yielding sharper images and reduced artifacts. Code available at: https://github.com/MahdiSaberii/UMPIRE-Net

Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving forward and inverse problems involving partial differential equations (PDEs) by incorporating physical laws into the training process. However, the performance of PINNs is often hindered in real-world scenarios involving noisy observational data and missing physics, particularly in inverse problems. In this work, we propose an iterative multi-objective PINN ensemble Kalman filter (iPINNER) framework that improves the robustness and accuracy of PINNs in both forward and inverse problems by using the ensemble Kalman filter and the non-dominated sorting genetic algorithm III (NSGA-III). Specifically, NSGA-III is used as a multi-objective optimizer that can generate various ensemble members of PINNs along the optimal Pareto front, while accounting the model uncertainty in the solution space. These ensemble members are then utilized within the EnKF to assimilate noisy observational data. The EnKF's analysis is subsequently used to refine the data loss component for retraining the PINNs, thereby iteratively updating their parameters. The iterative procedure generates improved solutions to the PDEs. The proposed method is tested on two benchmark problems: the one-dimensional viscous Burgers equation and the time-fractional mixed diffusion-wave equation (TFMDWE). The numerical results show it outperforms standard PINNs in handling noisy data and missing physics.

Physics-Informed machine learning models have recently emerged with some interesting and unique features that can be applied to reservoir engineering. In particular, physics-informed neural networks (PINN) leverage the fact that neural networks are a type of universal function approximators that can embed the knowledge of any physical laws that govern a given data-set in the learning process, and can be described by partial differential equations. The transient diffusivity equation is a fundamental equation in reservoir engineering and the general solution to this equation forms the basis for Pressure Transient Analysis (PTA). The diffusivity equation is derived by combining three physical principles, the continuity equation, Darcy's equation, and the equation of state for a slightly compressible liquid. Obtaining general solutions to this equation is imperative to understand flow regimes in porous media. Analytical solutions of the transient diffusivity equation are usually hard to obtain due to the stiff nature of the equation caused by the steep gradients of the pressure near the well. In this work we apply physics-informed neural networks to the one and two dimensional diffusivity equation and demonstrate that decomposing the space domain into very few subdomains can overcome the stiffness problem of the equation. Additionally, we demonstrate that the inverse capabilities of PINNs can estimate missing physics such as permeability and distance from sealing boundary similar to buildup tests without shutting in the well.

Reward functions are difficult to design and often hard to align with human intent. Preference-based Reinforcement Learning (RL) algorithms address these problems by learning reward functions from human feedback. However, the majority of preference-based RL methods na\"ively combine supervised reward models with off-the-shelf RL algorithms. Contemporary approaches have sought to improve performance and query complexity by using larger and more complex reward architectures such as transformers. Instead of using highly complex architectures, we develop a new and parameter-efficient algorithm, Inverse Preference Learning (IPL), specifically designed for learning from offline preference data. Our key insight is that for a fixed policy, the Q-function encodes all information about the reward function, effectively making them interchangeable. Using this insight, we completely eliminate the need for a learned reward function. Our resulting algorithm is simpler and more parameter-efficient. Across a suite of continuous control and robotics benchmarks, IPL attains competitive performance compared to more complex approaches that leverage transformer-based and non-Markovian reward functions while having fewer algorithmic hyperparameters and learned network parameters. Our code is publicly released.

Computational RNA design tasks are often posed as inverse problems, where sequences are designed based on adopting a single desired secondary structure without considering 3D geometry and conformational diversity. We introduce gRNAde, a geometric RNA design pipeline operating on 3D RNA backbones to design sequences that explicitly account for structure and dynamics. Under the hood, gRNAde is a multi-state Graph Neural Network that generates candidate RNA sequences conditioned on one or more 3D backbone structures where the identities of the bases are unknown. On a single-state fixed backbone re-design benchmark of 14 RNA structures from the PDB identified by Das et al. [2010], gRNAde obtains higher native sequence recovery rates (56% on average) compared to Rosetta (45% on average), taking under a second to produce designs compared to the reported hours for Rosetta. We further demonstrate the utility of gRNAde on a new benchmark of multi-state design for structurally flexible RNAs, as well as zero-shot ranking of mutational fitness landscapes in a retrospective analysis of a recent ribozyme. Open source code: https://github.com/chaitjo/geometric-rna-design

Accurately describing the distribution of CO_2 in the atmosphere with atmospheric tracer transport models is essential for greenhouse gas monitoring and verification support systems to aid implementation of international climate agreements. Large deep neural networks are poised to revolutionize weather prediction, which requires 3D modeling of the atmosphere. While similar in this regard, atmospheric transport modeling is subject to new challenges. Both, stable predictions for longer time horizons and mass conservation throughout need to be achieved, while IO plays a larger role compared to computational costs. In this study we explore four different deep neural networks (UNet, GraphCast, Spherical Fourier Neural Operator and SwinTransformer) which have proven as state-of-the-art in weather prediction to assess their usefulness for atmospheric tracer transport modeling. For this, we assemble the CarbonBench dataset, a systematic benchmark tailored for machine learning emulators of Eulerian atmospheric transport. Through architectural adjustments, we decouple the performance of our emulators from the distribution shift caused by a steady rise in atmospheric CO_2. More specifically, we center CO_2 input fields to zero mean and then use an explicit flux scheme and a mass fixer to assure mass balance. This design enables stable and mass conserving transport for over 6 months with all four neural network architectures. In our study, the SwinTransformer displays particularly strong emulation skill (90-day R^2 > 0.99), with physically plausible emulation even for forward runs of multiple years. This work paves the way forward towards high resolution forward and inverse modeling of inert trace gases with neural networks.

In this paper, we propose a scene-level inverse rendering framework that uses multi-view images to decompose the scene into geometry, SVBRDF, and 3D spatially-varying lighting. While multi-view images have been widely used for object-level inverse rendering, scene-level inverse rendering has primarily been studied using single-view images due to the lack of a dataset containing high dynamic range multi-view images with ground-truth geometry, material, and spatially-varying lighting. To improve the quality of scene-level inverse rendering, a novel framework called Multi-view Attention Inverse Rendering (MAIR) was recently introduced. MAIR performs scene-level multi-view inverse rendering by expanding the OpenRooms dataset, designing efficient pipelines to handle multi-view images, and splitting spatially-varying lighting. Although MAIR showed impressive results, its lighting representation is fixed to spherical Gaussians, which limits its ability to render images realistically. Consequently, MAIR cannot be directly used in applications such as material editing. Moreover, its multi-view aggregation networks have difficulties extracting rich features because they only focus on the mean and variance between multi-view features. In this paper, we propose its extended version, called MAIR++. MAIR++ addresses the aforementioned limitations by introducing an implicit lighting representation that accurately captures the lighting conditions of an image while facilitating realistic rendering. Furthermore, we design a directional attention-based multi-view aggregation network to infer more intricate relationships between views. Experimental results show that MAIR++ not only achieves better performance than MAIR and single-view-based methods, but also displays robust performance on unseen real-world scenes.

In this work, we focus on outdoor lighting estimation by aggregating individual noisy estimates from images, exploiting the rich image information from wide-angle cameras and/or temporal image sequences. Photographs inherently encode information about the scene's lighting in the form of shading and shadows. Recovering the lighting is an inverse rendering problem and as that ill-posed. Recent work based on deep neural networks has shown promising results for single image lighting estimation, but suffers from robustness. We tackle this problem by combining lighting estimates from several image views sampled in the angular and temporal domain of an image sequence. For this task, we introduce a transformer architecture that is trained in an end-2-end fashion without any statistical post-processing as required by previous work. Thereby, we propose a positional encoding that takes into account the camera calibration and ego-motion estimation to globally register the individual estimates when computing attention between visual words. We show that our method leads to improved lighting estimation while requiring less hyper-parameters compared to the state-of-the-art.

In 3D human pose and shape estimation, SMPLify remains a robust baseline that solves inverse kinematics (IK) through iterative optimization. However, its high computational cost limits its practicality. Recent advances across domains have shown that replacing iterative optimization with data-driven neural networks can achieve significant runtime improvements without sacrificing accuracy. Motivated by this trend, we propose Learnable SMPLify, a neural framework that replaces the iterative fitting process in SMPLify with a single-pass regression model. The design of our framework targets two core challenges in neural IK: data construction and generalization. To enable effective training, we propose a temporal sampling strategy that constructs initialization-target pairs from sequential frames. To improve generalization across diverse motions and unseen poses, we propose a human-centric normalization scheme and residual learning to narrow the solution space. Learnable SMPLify supports both sequential inference and plug-in post-processing to refine existing image-based estimators. Extensive experiments demonstrate that our method establishes itself as a practical and simple baseline: it achieves nearly 200x faster runtime compared to SMPLify, generalizes well to unseen 3DPW and RICH, and operates in a model-agnostic manner when used as a plug-in tool on LucidAction. The code is available at https://github.com/Charrrrrlie/Learnable-SMPLify.

Training and deploying multiple vision transformer (ViT) models for different resource constraints is costly and inefficient. To address this, we propose transforming a pre-trained ViT into a stratified knowledge-density super-network, where knowledge is hierarchically organized across weights. This enables flexible extraction of sub-networks that retain maximal knowledge for varying model sizes. We introduce Weighted PCA for Attention Contraction (WPAC), which concentrates knowledge into a compact set of critical weights. WPAC applies token-wise weighted principal component analysis to intermediate features and injects the resulting transformation and inverse matrices into adjacent layers, preserving the original network function while enhancing knowledge compactness. To further promote stratified knowledge organization, we propose Progressive Importance-Aware Dropout (PIAD). PIAD progressively evaluates the importance of weight groups, updates an importance-aware dropout list, and trains the super-network under this dropout regime to promote knowledge stratification. Experiments demonstrate that WPAC outperforms existing pruning criteria in knowledge concentration, and the combination with PIAD offers a strong alternative to state-of-the-art model compression and model expansion methods.

Traditional experimental and numerical approaches for fluid dynamics problems often suffer from high computational cost, mesh sensitivity, and limited capability in capturing complex physical behaviors. Moreover, conventional physics-informed neural networks (PINNs) frequently struggle in chaotic and highly unsteady flow regimes. In this work, we propose PhysicsFormer, a fast and efficient transformer-based physics-informed framework that incorporates multi-head encoder-decoder cross-attention. Unlike multilayer perceptron-based PINNs, PhysicsFormer operates on sequential representations constructed from spatio-temporal data, enabling effective learning of long-range temporal dependencies and improved propagation of initial condition information. A data-embedding strategy is employed to convert spatio-temporal points into pseudo-sequences, while a dynamics-weighted loss function replaces the standard PINNs formulation. Owing to its parallel learning structure, PhysicsFormer demonstrates superior computational efficiency compared to existing transformer-based approaches. The framework is validated on Burgers' equation and flow reconstruction governed by the Navier-Stokes equations, achieving mean squared errors on the order of 10^{-6}. In addition, an inverse problem involving parameter identification in the two-dimensional incompressible Navier-Stokes equations is investigated. For clean data, PhysicsFormer achieves zero identification error for both λ_1 and λ_2; under 1% Gaussian noise, the errors are 0.07% for λ_1 and 0% for λ_2. These results demonstrate that PhysicsFormer provides a reliable and computationally efficient surrogate modeling framework for time-dependent fluid flow problems.

We study the set of networks, which consist of sources, sinks and neutral points, bijective to the permutations. The set of directed edges, which characterizes a network, is constructed from a polyomino or a Rothe diagram of a permutation through a Dyck tiling on a ribbon. We introduce a new combinatorial object similar to a tree-like tableau, which we call a forest. A forest is shown to give a permutation, and be bijective to a network corresponding to the inverse of the permutation. We show that the poset of networks is a finite graded lattice and admits an EL-labeling. By use of this EL-labeling, we show the lattice is supersolvable and compute the M\"obius function of an interval of the poset.

Recent advancements in speech synthesis have leveraged GAN-based networks like HiFi-GAN and BigVGAN to produce high-fidelity waveforms from mel-spectrograms. However, these networks are computationally expensive and parameter-heavy. iSTFTNet addresses these limitations by integrating inverse short-time Fourier transform (iSTFT) into the network, achieving both speed and parameter efficiency. In this paper, we introduce an extension to iSTFTNet, termed HiFTNet, which incorporates a harmonic-plus-noise source filter in the time-frequency domain that uses a sinusoidal source from the fundamental frequency (F0) inferred via a pre-trained F0 estimation network for fast inference speed. Subjective evaluations on LJSpeech show that our model significantly outperforms both iSTFTNet and HiFi-GAN, achieving ground-truth-level performance. HiFTNet also outperforms BigVGAN-base on LibriTTS for unseen speakers and achieves comparable performance to BigVGAN while being four times faster with only 1/6 of the parameters. Our work sets a new benchmark for efficient, high-quality neural vocoding, paving the way for real-time applications that demand high quality speech synthesis.

Understanding how nano- or micro-scale structures and material properties can be optimally configured to attain specific functionalities remains a fundamental challenge. Photonic metasurfaces, for instance, can be spectrally tuned through material choice and structural geometry to achieve unique optical responses. However, existing numerical design methods require prior identification of specific material-structure combinations, or device classes, as the starting point for optimization. As such, a unified solution that simultaneously optimizes across materials and geometries has yet to be realized. To overcome these challenges, we present a global deep learning-based inverse design framework, where a conditional deep convolutional generative adversarial network is trained on colored images encoded with a range of material and structural parameters, including refractive index, plasma frequency, and geometric design. We demonstrate that, in response to target absorption spectra, the network can identify an effective metasurface in terms of its class, materials properties, and overall shape. Furthermore, the model can arrive at multiple design variants with distinct materials and structures that present nearly identical absorption spectra. Our proposed framework is thus an important step towards global photonics and materials design strategies that can identify combinations of device categories, material properties, and geometric parameters which algorithmically deliver a sought functionality.

Reinforcement learning is a promising framework for solving control problems, but its use in practical situations is hampered by the fact that reward functions are often difficult to engineer. Specifying goals and tasks for autonomous machines, such as robots, is a significant challenge: conventionally, reward functions and goal states have been used to communicate objectives. But people can communicate objectives to each other simply by describing or demonstrating them. How can we build learning algorithms that will allow us to tell machines what we want them to do? In this work, we investigate the problem of grounding language commands as reward functions using inverse reinforcement learning, and argue that language-conditioned rewards are more transferable than language-conditioned policies to new environments. We propose language-conditioned reward learning (LC-RL), which grounds language commands as a reward function represented by a deep neural network. We demonstrate that our model learns rewards that transfer to novel tasks and environments on realistic, high-dimensional visual environments with natural language commands, whereas directly learning a language-conditioned policy leads to poor performance.

While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole, the first multimodal LLM capable of interleaved text and graph generation, enabling molecular inverse design with retrosynthetic planning. Llamole integrates a base LLM with the Graph Diffusion Transformer and Graph Neural Networks for multi-conditional molecular generation and reaction inference within texts, while the LLM, with enhanced molecular understanding, flexibly controls activation among the different graph modules. Additionally, Llamole integrates A* search with LLM-based cost functions for efficient retrosynthetic planning. We create benchmarking datasets and conduct extensive experiments to evaluate Llamole against in-context learning and supervised fine-tuning. Llamole significantly outperforms 14 adapted LLMs across 12 metrics for controllable molecular design and retrosynthetic planning.

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

Deep neural networks such as AlphaFold and RoseTTAFold predict remarkably accurate structures of proteins compared to other algorithmic approaches. It is known that biologically small perturbations in the protein sequence do not lead to drastic changes in the protein structure. In this paper, we demonstrate that RoseTTAFold does not exhibit such a robustness despite its high accuracy, and biologically small perturbations for some input sequences result in radically different predicted protein structures. This raises the challenge of detecting when these predicted protein structures cannot be trusted. We define the robustness measure for the predicted structure of a protein sequence to be the inverse of the root-mean-square distance (RMSD) in the predicted structure and the structure of its adversarially perturbed sequence. We use adversarial attack methods to create adversarial protein sequences, and show that the RMSD in the predicted protein structure ranges from 0.119A to 34.162A when the adversarial perturbations are bounded by 20 units in the BLOSUM62 distance. This demonstrates very high variance in the robustness measure of the predicted structures. We show that the magnitude of the correlation (0.917) between our robustness measure and the RMSD between the predicted structure and the ground truth is high, that is, the predictions with low robustness measure cannot be trusted. This is the first paper demonstrating the susceptibility of RoseTTAFold to adversarial attacks.

In this study, we examine the potential of one of the ``superexpressive'' networks in the context of learning neural functions for representing complex signals and performing machine learning downstream tasks. Our focus is on evaluating their performance on computer vision and scientific machine learning tasks including signal representation/inverse problems and solutions of partial differential equations. Through an empirical investigation in various benchmark tasks, we demonstrate that superexpressive networks, as proposed by [Zhang et al. NeurIPS, 2022], which employ a specialized network structure characterized by having an additional dimension, namely width, depth, and ``height'', can surpass recent implicit neural representations that use highly-specialized nonlinear activation functions.

While the uncertainty in generation and demand increases, accurately estimating the dynamic characteristics of power systems becomes crucial for employing the appropriate control actions to maintain their stability. In our previous work, we have shown that Bayesian Physics-informed Neural Networks (BPINNs) outperform conventional system identification methods in identifying the power system dynamic behavior under measurement noise. This paper takes the next natural step and addresses the more significant challenge, exploring how BPINN perform in estimating power system dynamics under increasing uncertainty from many Inverter-based Resources (IBRs) connected to the grid. These introduce a different type of uncertainty, compared to noisy measurements. The BPINN combines the advantages of Physics-informed Neural Networks (PINNs), such as inverse problem applicability, with Bayesian approaches for uncertainty quantification. We explore the BPINN performance on a wide range of systems, starting from a single machine infinite bus (SMIB) system and 3-bus system to extract important insights, to the 14-bus CIGRE distribution grid, and the large IEEE 118-bus system. We also investigate approaches that can accelerate the BPINN training, such as pretraining and transfer learning. Throughout this paper, we show that in presence of uncertainty, the BPINN achieves orders of magnitude lower errors than the widely popular method for system identification SINDy and significantly lower errors than PINN, while transfer learning helps reduce training time by up to 80 %.

Deep learning techniques are increasingly applied to scientific problems, where the precision of networks is crucial. Despite being deemed as universal function approximators, neural networks, in practice, struggle to reduce the prediction errors below O(10^{-5}) even with large network size and extended training iterations. To address this issue, we developed the multi-stage neural networks that divides the training process into different stages, with each stage using a new network that is optimized to fit the residue from the previous stage. Across successive stages, the residue magnitudes decreases substantially and follows an inverse power-law relationship with the residue frequencies. The multi-stage neural networks effectively mitigate the spectral biases associated with regular neural networks, enabling them to capture the high frequency feature of target functions. We demonstrate that the prediction error from the multi-stage training for both regression problems and physics-informed neural networks can nearly reach the machine-precision O(10^{-16}) of double-floating point within a finite number of iterations. Such levels of accuracy are rarely attainable using single neural networks alone.

Recent advances in self-attention and pure multi-layer perceptrons (MLP) models for vision have shown great potential in achieving promising performance with fewer inductive biases. These models are generally based on learning interaction among spatial locations from raw data. The complexity of self-attention and MLP grows quadratically as the image size increases, which makes these models hard to scale up when high-resolution features are required. In this paper, we present the Global Filter Network (GFNet), a conceptually simple yet computationally efficient architecture, that learns long-term spatial dependencies in the frequency domain with log-linear complexity. Our architecture replaces the self-attention layer in vision transformers with three key operations: a 2D discrete Fourier transform, an element-wise multiplication between frequency-domain features and learnable global filters, and a 2D inverse Fourier transform. We exhibit favorable accuracy/complexity trade-offs of our models on both ImageNet and downstream tasks. Our results demonstrate that GFNet can be a very competitive alternative to transformer-style models and CNNs in efficiency, generalization ability and robustness. Code is available at https://github.com/raoyongming/GFNet

Estimating composition dependent diffusion coefficients in multicomponent alloys was a longstanding challenge due to limitations in experimental methods. In this study, we have first demonstrated a strategic design of producing only three diffusion couples to estimate all types, that is tracer, intrinsic, and interdiffusion coefficients at the Kirkendall marker planes. This establishes a systematic variation of diffusion coefficients with composition in a very wide composition range of the NiCoFeCrMn system in comparison to the data available on impurity diffusion coefficients in pure elements and tracer diffusion coefficients at the equiatomic composition estimated by the radiotracer method. Following, a physics-informed Neural Network based numerical inverse method is developed to extract composition-dependent diffusivities over the whole composition range of the diffusion couples.

Deep learning is widely used in wireless communications but struggles with fixed neural network sizes, which limit their adaptability in environments where the number of users and antennas varies. To overcome this, this paper introduced a generalization strategy for precoding and power allocation in scalable wireless networks. Initially, we employ an innovative approach to abstract the wireless network into a homogeneous graph. This primarily focuses on bypassing the heterogeneous features between transmitter (TX) and user entities to construct a virtual homogeneous graph serving optimization objectives, thereby enabling all nodes in the virtual graph to share the same neural network. This "TX entity" is known as a base station (BS) in cellular networks and an access point (AP) in cell-free networks. Subsequently, we design a universal graph neural network, termed the information carrying graph neural network (ICGNN), to capture and integrate information from this graph, maintaining permutation invariance. Lastly, using ICGNN as the core algorithm, we tailor the neural network's input and output for specific problem requirements and validate its performance in two scenarios: 1) in cellular networks, we develop a matrix-inverse-free multi-user multi-input multi-output (MU-MIMO) precoding scheme using the conjugate gradient (CG) method, adaptable to varying user and antenna numbers; 2) in a cell-free network, facing dynamic variations in the number of users served by APs, the number of APs serving each user, and the number of antennas per AP, we propose a universal power allocation scheme. Simulations demonstrate that the proposed approach not only significantly reduces computational complexity but also achieves, and potentially exceeds, the spectral efficiency (SE) of conventional algorithms.

AI for partial differential equations (PDEs) has garnered significant attention, particularly with the emergence of Physics-informed neural networks (PINNs). The recent advent of Kolmogorov-Arnold Network (KAN) indicates that there is potential to revisit and enhance the previously MLP-based PINNs. Compared to MLPs, KANs offer interpretability and require fewer parameters. PDEs can be described in various forms, such as strong form, energy form, and inverse form. While mathematically equivalent, these forms are not computationally equivalent, making the exploration of different PDE formulations significant in computational physics. Thus, we propose different PDE forms based on KAN instead of MLP, termed Kolmogorov-Arnold-Informed Neural Network (KINN). We systematically compare MLP and KAN in various numerical examples of PDEs, including multi-scale, singularity, stress concentration, nonlinear hyperelasticity, heterogeneous, and complex geometry problems. Our results demonstrate that KINN significantly outperforms MLP in terms of accuracy and convergence speed for numerous PDEs in computational solid mechanics, except for the complex geometry problem. This highlights KINN's potential for more efficient and accurate PDE solutions in AI for PDEs.

We present a physics-based inverse rendering method that learns the illumination, geometry, and materials of a scene from posed multi-view RGB images. To model the illumination of a scene, existing inverse rendering works either completely ignore the indirect illumination or model it by coarse approximations, leading to sub-optimal illumination, geometry, and material prediction of the scene. In this work, we propose a physics-based illumination model that first locates surface points through an efficient refined sphere tracing algorithm, then explicitly traces the incoming indirect lights at each surface point based on reflection. Then, we estimate each identified indirect light through an efficient neural network. Moreover, we utilize the Leibniz's integral rule to resolve non-differentiability in the proposed illumination model caused by boundary lights inspired by differentiable irradiance in computer graphics. As a result, the proposed differentiable illumination model can be learned end-to-end together with geometry and materials estimation. As a side product, our physics-based inverse rendering model also facilitates flexible and realistic material editing as well as relighting. Extensive experiments on synthetic and real-world datasets demonstrate that the proposed method performs favorably against existing inverse rendering methods on novel view synthesis and inverse rendering.

Many machine learning methods operate by inverting a neural network at inference time, which has become a popular technique for solving inverse problems in computer vision, robotics, and graphics. However, these methods often involve gradient descent through a highly non-convex loss landscape, causing the optimization process to be unstable and slow. We introduce a method that learns a loss landscape where gradient descent is efficient, bringing massive improvement and acceleration to the inversion process. We demonstrate this advantage on a number of methods for both generative and discriminative tasks, including GAN inversion, adversarial defense, and 3D human pose reconstruction.

Recent works have revealed that infinitely-wide feed-forward or recurrent neural networks of any architecture correspond to Gaussian processes referred to as Neural Network Gaussian Processes (NNGPs). While these works have extended the class of neural networks converging to Gaussian processes significantly, however, there has been little focus on broadening the class of stochastic processes that such neural networks converge to. In this work, inspired by the scale mixture of Gaussian random variables, we propose the scale mixture of NNGPs for which we introduce a prior distribution on the scale of the last-layer parameters. We show that simply introducing a scale prior on the last-layer parameters can turn infinitely-wide neural networks of any architecture into a richer class of stochastic processes. With certain scale priors, we obtain heavy-tailed stochastic processes, and in the case of inverse gamma priors, we recover Student's t processes. We further analyze the distributions of the neural networks initialized with our prior setting and trained with gradient descents and obtain similar results as for NNGPs. We present a practical posterior-inference algorithm for the scale mixture of NNGPs and empirically demonstrate its usefulness on regression and classification tasks. In particular, we show that in both tasks, the heavy-tailed stochastic processes obtained from our framework are robust to out-of-distribution data.

We explore models for translating abstract musical ideas (scores, rhythms) into expressive performances using Seq2Seq and recurrent Variational Information Bottleneck (VIB) models. Though Seq2Seq models usually require painstakingly aligned corpora, we show that it is possible to adapt an approach from the Generative Adversarial Network (GAN) literature (e.g. Pix2Pix (Isola et al., 2017) and Vid2Vid (Wang et al. 2018a)) to sequences, creating large volumes of paired data by performing simple transformations and training generative models to plausibly invert these transformations. Music, and drumming in particular, provides a strong test case for this approach because many common transformations (quantization, removing voices) have clear semantics, and models for learning to invert them have real-world applications. Focusing on the case of drum set players, we create and release a new dataset for this purpose, containing over 13 hours of recordings by professional drummers aligned with fine-grained timing and dynamics information. We also explore some of the creative potential of these models, including demonstrating improvements on state-of-the-art methods for Humanization (instantiating a performance from a musical score).

Grey-box methods for system identification combine deep learning with physics-informed constraints, capturing complex dependencies while improving out-of-distribution generalization. Yet, despite the growing importance of floating-base systems such as humanoids and quadrupeds, current grey-box models ignore their specific physical constraints. For instance, the inertia matrix is not only positive definite but also exhibits branch-induced sparsity and input independence. Moreover, the 6x6 composite spatial inertia of the floating base inherits properties of single-rigid-body inertia matrices. As we show, this includes the triangle inequality on the eigenvalues of the composite rotational inertia. To address the lack of physical consistency in deep learning models of floating-base systems, we introduce a parameterization of inertia matrices that satisfies all these constraints. Inspired by Deep Lagrangian Networks (DeLaN), we train neural networks to predict physically plausible inertia matrices that minimize inverse dynamics error under Lagrangian mechanics. For evaluation, we collected and released a dataset on multiple quadrupeds and humanoids. In these experiments, our Floating-Base Deep Lagrangian Networks (FeLaN) achieve highly competitive performance on both simulated and real robots, while providing greater physical interpretability.

Neural networks are famously nonlinear. However, linearity is defined relative to a pair of vector spaces, f:XtoY. Is it possible to identify a pair of non-standard vector spaces for which a conventionally nonlinear function is, in fact, linear? This paper introduces a method that makes such vector spaces explicit by construction. We find that if we sandwich a linear operator A between two invertible neural networks, f(x)=g_y^{-1}(A g_x(x)), then the corresponding vector spaces X and Y are induced by newly defined addition and scaling actions derived from g_x and g_y. We term this kind of architecture a Linearizer. This framework makes the entire arsenal of linear algebra, including SVD, pseudo-inverse, orthogonal projection and more, applicable to nonlinear mappings. Furthermore, we show that the composition of two Linearizers that share a neural network is also a Linearizer. We leverage this property and demonstrate that training diffusion models using our architecture makes the hundreds of sampling steps collapse into a single step. We further utilize our framework to enforce idempotency (i.e. f(f(x))=f(x)) on networks leading to a globally projective generative model and to demonstrate modular style transfer.

Model quantization reduces neural network parameter precision to achieve compression, but often compromises accuracy. Existing post-training quantization (PTQ) methods employ iterative parameter updates to preserve accuracy under high compression ratios, incurring significant computational complexity and resource overhead, which limits applicability in resource-constrained edge computing and real-time inference scenarios. This paper proposes an efficient PTQ method guided by parameter sensitivity analysis. The approach prioritizes quantization of high-sensitivity parameters, leveraging unquantized low-sensitivity parameters to compensate for quantization errors, thereby mitigating accuracy degradation. Furthermore, by exploiting column-wise clustering of parameter sensitivity, the method introduces a row-parallel quantization framework with a globally shared inverse Hessian matrix update mechanism, reducing computational complexity by an order of magnitude. Experimental results on ResNet-50 and YOLOv5s demonstrate a 20-200-fold quantization speedup over the Optimal Brain Quantization baseline, with mean accuracy loss below 0.3%, confirming the method's efficacy in balancing efficiency and accuracy.

Typical inverse rendering methods focus on learning implicit neural scene representations by modeling the geometry, materials and illumination separately, which entails significant computations for optimization. In this work we design a Unified Voxelization framework for explicit learning of scene representations, dubbed UniVoxel, which allows for efficient modeling of the geometry, materials and illumination jointly, thereby accelerating the inverse rendering significantly. To be specific, we propose to encode a scene into a latent volumetric representation, based on which the geometry, materials and illumination can be readily learned via lightweight neural networks in a unified manner. Particularly, an essential design of UniVoxel is that we leverage local Spherical Gaussians to represent the incident light radiance, which enables the seamless integration of modeling illumination into the unified voxelization framework. Such novel design enables our UniVoxel to model the joint effects of direct lighting, indirect lighting and light visibility efficiently without expensive multi-bounce ray tracing. Extensive experiments on multiple benchmarks covering diverse scenes demonstrate that UniVoxel boosts the optimization efficiency significantly compared to other methods, reducing the per-scene training time from hours to 18 minutes, while achieving favorable reconstruction quality. Code is available at https://github.com/freemantom/UniVoxel.

Fully-connected deep neural networks with weights initialized from independent Gaussian distributions can be tuned to criticality, which prevents the exponential growth or decay of signals propagating through the network. However, such networks still exhibit fluctuations that grow linearly with the depth of the network, which may impair the training of networks with width comparable to depth. We show analytically that rectangular networks with tanh activations and weights initialized from the ensemble of orthogonal matrices have corresponding preactivation fluctuations which are independent of depth, to leading order in inverse width. Moreover, we demonstrate numerically that, at initialization, all correlators involving the neural tangent kernel (NTK) and its descendants at leading order in inverse width -- which govern the evolution of observables during training -- saturate at a depth of sim 20, rather than growing without bound as in the case of Gaussian initializations. We speculate that this structure preserves finite-width feature learning while reducing overall noise, thus improving both generalization and training speed. We provide some experimental justification by relating empirical measurements of the NTK to the superior performance of deep nonlinear orthogonal networks trained under full-batch gradient descent on the MNIST and CIFAR-10 classification tasks.

Hyperthermia (HT) in combination with radio- and/or chemotherapy has become an accepted cancer treatment for distinct solid tumour entities. In HT, tumour tissue is exogenously heated to temperatures between 39 and 43 ^circC for 60 minutes. Temperature monitoring can be performed non-invasively using dynamic magnetic resonance imaging (MRI). However, the slow nature of MRI leads to motion artefacts in the images due to the movements of patients during image acquisition. By discarding parts of the data, the speed of the acquisition can be increased - known as undersampling. However, due to the invalidation of the Nyquist criterion, the acquired images might be blurry and can also produce aliasing artefacts. The aim of this work was, therefore, to reconstruct highly undersampled MR thermometry acquisitions with better resolution and with fewer artefacts compared to conventional methods. The use of deep learning in the medical field has emerged in recent times, and various studies have shown that deep learning has the potential to solve inverse problems such as MR image reconstruction. However, most of the published work only focuses on the magnitude images, while the phase images are ignored, which are fundamental requirements for MR thermometry. This work, for the first time, presents deep learning-based solutions for reconstructing undersampled MR thermometry data. Two different deep learning models have been employed here, the Fourier Primal-Dual network and the Fourier Primal-Dual UNet, to reconstruct highly undersampled complex images of MR thermometry. The method reduced the temperature difference between the undersampled MRIs and the fully sampled MRIs from 1.3 ^circC to 0.6 ^circC in full volume and 0.49 ^circC to 0.06 ^circC in the tumour region for an acceleration factor of 10.

A Transformer-based deep direct sampling method is proposed for electrical impedance tomography, a well-known severely ill-posed nonlinear boundary value inverse problem. A real-time reconstruction is achieved by evaluating the learned inverse operator between carefully designed data and the reconstructed images. An effort is made to give a specific example to a fundamental question: whether and how one can benefit from the theoretical structure of a mathematical problem to develop task-oriented and structure-conforming deep neural networks? Specifically, inspired by direct sampling methods for inverse problems, the 1D boundary data in different frequencies are preprocessed by a partial differential equation-based feature map to yield 2D harmonic extensions as different input channels. Then, by introducing learnable non-local kernels, the direct sampling is recast to a modified attention mechanism. The new method achieves superior accuracy over its predecessors and contemporary operator learners and shows robustness to noises in benchmarks. This research shall strengthen the insights that, despite being invented for natural language processing tasks, the attention mechanism offers great flexibility to be modified in conformity with the a priori mathematical knowledge, which ultimately leads to the design of more physics-compatible neural architectures.

In recent text-to-speech synthesis and voice conversion systems, a mel-spectrogram is commonly applied as an intermediate representation, and the necessity for a mel-spectrogram vocoder is increasing. A mel-spectrogram vocoder must solve three inverse problems: recovery of the original-scale magnitude spectrogram, phase reconstruction, and frequency-to-time conversion. A typical convolutional mel-spectrogram vocoder solves these problems jointly and implicitly using a convolutional neural network, including temporal upsampling layers, when directly calculating a raw waveform. Such an approach allows skipping redundant processes during waveform synthesis (e.g., the direct reconstruction of high-dimensional original-scale spectrograms). By contrast, the approach solves all problems in a black box and cannot effectively employ the time-frequency structures existing in a mel-spectrogram. We thus propose iSTFTNet, which replaces some output-side layers of the mel-spectrogram vocoder with the inverse short-time Fourier transform (iSTFT) after sufficiently reducing the frequency dimension using upsampling layers, reducing the computational cost from black-box modeling and avoiding redundant estimations of high-dimensional spectrograms. During our experiments, we applied our ideas to three HiFi-GAN variants and made the models faster and more lightweight with a reasonable speech quality. Audio samples are available at https://www.kecl.ntt.co.jp/people/kaneko.takuhiro/projects/istftnet/.

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce AtomGPT, a model specifically developed for materials design based on transformer architectures, to demonstrate the capability for both atomistic property prediction and structure generation. We show that a combination of chemical and structural text descriptions can efficiently predict material properties with accuracy comparable to graph neural network models, including formation energies, electronic bandgaps from two different methods and superconducting transition temperatures. Furthermore, we demonstrate that AtomGPT can generate atomic structures for tasks such as designing new superconductors, with the predictions validated through density functional theory calculations. This work paves the way for leveraging LLMs in forward and inverse materials design, offering an efficient approach to the discovery and optimization of materials.

In this paper, we propose a novel end-to-end relightable neural inverse rendering system that achieves high-quality reconstruction of geometry and material properties, thus enabling high-quality relighting. The cornerstone of our method is a two-stage approach for learning a better factorization of scene parameters. In the first stage, we develop a reflection-aware radiance field using a neural signed distance field (SDF) as the geometry representation and deploy an MLP (multilayer perceptron) to estimate indirect illumination. In the second stage, we introduce a novel information-sharing network structure to jointly learn the radiance field and the physically based factorization of the scene. For the physically based factorization, to reduce the noise caused by Monte Carlo sampling, we apply a split-sum approximation with a simplified Disney BRDF and cube mipmap as the environment light representation. In the relighting phase, to enhance the quality of indirect illumination, we propose a second split-sum algorithm to trace secondary rays under the split-sum rendering framework. Furthermore, there is no dataset or protocol available to quantitatively evaluate the inverse rendering performance for glossy objects. To assess the quality of material reconstruction and relighting, we have created a new dataset with ground truth BRDF parameters and relighting results. Our experiments demonstrate that our algorithm achieves state-of-the-art performance in inverse rendering and relighting, with particularly strong results in the reconstruction of highly reflective objects.

Steganography is the science of hiding a secret message within an ordinary public message, which is referred to as Carrier. Traditionally, digital signal processing techniques, such as least significant bit encoding, were used for hiding messages. In this paper, we explore the use of deep neural networks as steganographic functions for speech data. We showed that steganography models proposed for vision are less suitable for speech, and propose a new model that includes the short-time Fourier transform and inverse-short-time Fourier transform as differentiable layers within the network, thus imposing a vital constraint on the network outputs. We empirically demonstrated the effectiveness of the proposed method comparing to deep learning based on several speech datasets and analyzed the results quantitatively and qualitatively. Moreover, we showed that the proposed approach could be applied to conceal multiple messages in a single carrier using multiple decoders or a single conditional decoder. Lastly, we evaluated our model under different channel distortions. Qualitative experiments suggest that modifications to the carrier are unnoticeable by human listeners and that the decoded messages are highly intelligible.

Atmospheric retrieval determines the properties of an atmosphere based on its measured spectrum. The low signal-to-noise ratio of exoplanet observations require a Bayesian approach to determine posterior probability distributions of each model parameter, given observed spectra. This inference is computationally expensive, as it requires many executions of a costly radiative transfer (RT) simulation for each set of sampled model parameters. Machine learning (ML) has recently been shown to provide a significant reduction in runtime for retrievals, mainly by training inverse ML models that predict parameter distributions, given observed spectra, albeit with reduced posterior accuracy. Here we present a novel approach to retrieval by training a forward ML surrogate model that predicts spectra given model parameters, providing a fast approximate RT simulation that can be used in a conventional Bayesian retrieval framework without significant loss of accuracy. We demonstrate our method on the emission spectrum of HD 189733 b and find good agreement with a traditional retrieval from the Bayesian Atmospheric Radiative Transfer (BART) code (Bhattacharyya coefficients of 0.9843--0.9972, with a mean of 0.9925, between 1D marginalized posteriors). This accuracy comes while still offering significant speed enhancements over traditional RT, albeit not as much as ML methods with lower posterior accuracy. Our method is ~9x faster per parallel chain than BART when run on an AMD EPYC 7402P central processing unit (CPU). Neural-network computation using an NVIDIA Titan Xp graphics processing unit is 90--180x faster per chain than BART on that CPU.

Image-to-image translation is a class of vision and graphics problems where the goal is to learn the mapping between an input image and an output image using a training set of aligned image pairs. However, for many tasks, paired training data will not be available. We present an approach for learning to translate an image from a source domain X to a target domain Y in the absence of paired examples. Our goal is to learn a mapping G: X rightarrow Y such that the distribution of images from G(X) is indistinguishable from the distribution Y using an adversarial loss. Because this mapping is highly under-constrained, we couple it with an inverse mapping F: Y rightarrow X and introduce a cycle consistency loss to push F(G(X)) approx X (and vice versa). Qualitative results are presented on several tasks where paired training data does not exist, including collection style transfer, object transfiguration, season transfer, photo enhancement, etc. Quantitative comparisons against several prior methods demonstrate the superiority of our approach.

Here we present a machine learning framework and model implementation that can learn to simulate a wide variety of challenging physical domains, involving fluids, rigid solids, and deformable materials interacting with one another. Our framework---which we term "Graph Network-based Simulators" (GNS)---represents the state of a physical system with particles, expressed as nodes in a graph, and computes dynamics via learned message-passing. Our results show that our model can generalize from single-timestep predictions with thousands of particles during training, to different initial conditions, thousands of timesteps, and at least an order of magnitude more particles at test time. Our model was robust to hyperparameter choices across various evaluation metrics: the main determinants of long-term performance were the number of message-passing steps, and mitigating the accumulation of error by corrupting the training data with noise. Our GNS framework advances the state-of-the-art in learned physical simulation, and holds promise for solving a wide range of complex forward and inverse problems.

Normalizing flow models have been used successfully for generative image super-resolution (SR) by approximating complex distribution of natural images to simple tractable distribution in latent space through Invertible Neural Networks (INN). These models can generate multiple realistic SR images from one low-resolution (LR) input using randomly sampled points in the latent space, simulating the ill-posed nature of image upscaling where multiple high-resolution (HR) images correspond to the same LR. Lately, the invertible process in INN has also been used successfully by bidirectional image rescaling models like IRN and HCFlow for joint optimization of downscaling and inverse upscaling, resulting in significant improvements in upscaled image quality. While they are optimized for image downscaling too, the ill-posed nature of image downscaling, where one HR image could be downsized to multiple LR images depending on different interpolation kernels and resampling methods, is not considered. A new downscaling latent variable, in addition to the original one representing uncertainties in image upscaling, is introduced to model variations in the image downscaling process. This dual latent variable enhancement is applicable to different image rescaling models and it is shown in extensive experiments that it can improve image upscaling accuracy consistently without sacrificing image quality in downscaled LR images. It is also shown to be effective in enhancing other INN-based models for image restoration applications like image hiding.

In neural networks, it is often desirable to work with various representations of the same space. For example, 3D rotations can be represented with quaternions or Euler angles. In this paper, we advance a definition of a continuous representation, which can be helpful for training deep neural networks. We relate this to topological concepts such as homeomorphism and embedding. We then investigate what are continuous and discontinuous representations for 2D, 3D, and n-dimensional rotations. We demonstrate that for 3D rotations, all representations are discontinuous in the real Euclidean spaces of four or fewer dimensions. Thus, widely used representations such as quaternions and Euler angles are discontinuous and difficult for neural networks to learn. We show that the 3D rotations have continuous representations in 5D and 6D, which are more suitable for learning. We also present continuous representations for the general case of the n-dimensional rotation group SO(n). While our main focus is on rotations, we also show that our constructions apply to other groups such as the orthogonal group and similarity transforms. We finally present empirical results, which show that our continuous rotation representations outperform discontinuous ones for several practical problems in graphics and vision, including a simple autoencoder sanity test, a rotation estimator for 3D point clouds, and an inverse kinematics solver for 3D human poses.

A large class of inverse problems for PDEs are only well-defined as mappings from operators to functions. Existing operator learning frameworks map functions to functions and need to be modified to learn inverse maps from data. We propose a novel architecture termed Neural Inverse Operators (NIOs) to solve these PDE inverse problems. Motivated by the underlying mathematical structure, NIO is based on a suitable composition of DeepONets and FNOs to approximate mappings from operators to functions. A variety of experiments are presented to demonstrate that NIOs significantly outperform baselines and solve PDE inverse problems robustly, accurately and are several orders of magnitude faster than existing direct and PDE-constrained optimization methods.

We investigate an experiential learning paradigm for acquiring an internal model of intuitive physics. Our model is evaluated on a real-world robotic manipulation task that requires displacing objects to target locations by poking. The robot gathered over 400 hours of experience by executing more than 100K pokes on different objects. We propose a novel approach based on deep neural networks for modeling the dynamics of robot's interactions directly from images, by jointly estimating forward and inverse models of dynamics. The inverse model objective provides supervision to construct informative visual features, which the forward model can then predict and in turn regularize the feature space for the inverse model. The interplay between these two objectives creates useful, accurate models that can then be used for multi-step decision making. This formulation has the additional benefit that it is possible to learn forward models in an abstract feature space and thus alleviate the need of predicting pixels. Our experiments show that this joint modeling approach outperforms alternative methods.

Inverse of an invertible convolution is an important operation that comes up in Normalizing Flows, Image Deblurring, etc. The naive algorithm for backpropagation of this operation using Gaussian elimination has running time O(n^3) where n is the number of pixels in the image. We give a fast parallel backpropagation algorithm with running time O(n) for a square image and provide a GPU implementation of the same. Inverse Convolutions are usually used in Normalizing Flows in the sampling pass, making them slow. We propose to use Inverse Convolutions in the forward (image to latent vector) pass of the Normalizing flow. Since the sampling pass is the inverse of the forward pass, it will use convolutions only, resulting in efficient sampling times. We use our parallel backpropagation algorithm for optimizing the inverse convolution layer resulting in fast training times also. We implement this approach in various Normalizing Flow backbones, resulting in our Inverse-Flow models. We benchmark Inverse-Flow on standard datasets and show significantly improved sampling times with similar bits per dimension compared to previous models.

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.

Invertible neural networks based on coupling flows (CF-INNs) have various machine learning applications such as image synthesis and representation learning. However, their desirable characteristics such as analytic invertibility come at the cost of restricting the functional forms. This poses a question on their representation power: are CF-INNs universal approximators for invertible functions? Without a universality, there could be a well-behaved invertible transformation that the CF-INN can never approximate, hence it would render the model class unreliable. We answer this question by showing a convenient criterion: a CF-INN is universal if its layers contain affine coupling and invertible linear functions as special cases. As its corollary, we can affirmatively resolve a previously unsolved problem: whether normalizing flow models based on affine coupling can be universal distributional approximators. In the course of proving the universality, we prove a general theorem to show the equivalence of the universality for certain diffeomorphism classes, a theoretical insight that is of interest by itself.

Normalizing Flows (NFs) have been established as a principled framework for generative modeling. Standard NFs consist of a forward process and a reverse process: the forward process maps data to noise, while the reverse process generates samples by inverting it. Typical NF forward transformations are constrained by explicit invertibility, ensuring that the reverse process can serve as their exact analytic inverse. Recent developments in TARFlow and its variants have revitalized NF methods by combining Transformers and autoregressive flows, but have also exposed causal decoding as a major bottleneck. In this work, we introduce Bidirectional Normalizing Flow (BiFlow), a framework that removes the need for an exact analytic inverse. BiFlow learns a reverse model that approximates the underlying noise-to-data inverse mapping, enabling more flexible loss functions and architectures. Experiments on ImageNet demonstrate that BiFlow, compared to its causal decoding counterpart, improves generation quality while accelerating sampling by up to two orders of magnitude. BiFlow yields state-of-the-art results among NF-based methods and competitive performance among single-evaluation ("1-NFE") methods. Following recent encouraging progress on NFs, we hope our work will draw further attention to this classical paradigm.

The ability of the Generative Adversarial Networks (GANs) framework to learn generative models mapping from simple latent distributions to arbitrarily complex data distributions has been demonstrated empirically, with compelling results showing that the latent space of such generators captures semantic variation in the data distribution. Intuitively, models trained to predict these semantic latent representations given data may serve as useful feature representations for auxiliary problems where semantics are relevant. However, in their existing form, GANs have no means of learning the inverse mapping -- projecting data back into the latent space. We propose Bidirectional Generative Adversarial Networks (BiGANs) as a means of learning this inverse mapping, and demonstrate that the resulting learned feature representation is useful for auxiliary supervised discrimination tasks, competitive with contemporary approaches to unsupervised and self-supervised feature learning.

Multimodal learning enhances the perceptual capabilities of cognitive systems by integrating information from different sensory modalities. However, existing multimodal fusion research typically assumes static integration, not fully incorporating key dynamic mechanisms found in the brain. Specifically, the brain exhibits an inverse effectiveness phenomenon, wherein weaker unimodal cues yield stronger multisensory integration benefits; conversely, when individual modal cues are stronger, the effect of fusion is diminished. This mechanism enables biological systems to achieve robust cognition even with scarce or noisy perceptual cues. Inspired by this biological mechanism, we explore the relationship between multimodal output and information from individual modalities, proposing an inverse effectiveness driven multimodal fusion (IEMF) strategy. By incorporating this strategy into neural networks, we achieve more efficient integration with improved model performance and computational efficiency, demonstrating up to 50% reduction in computational cost across diverse fusion methods. We conduct experiments on audio-visual classification, continual learning, and question answering tasks to validate our method. Results consistently demonstrate that our method performs excellently in these tasks. To verify universality and generalization, we also conduct experiments on Artificial Neural Networks (ANN) and Spiking Neural Networks (SNN), with results showing good adaptability to both network types. Our research emphasizes the potential of incorporating biologically inspired mechanisms into multimodal networks and provides promising directions for the future development of multimodal artificial intelligence. The code is available at https://github.com/Brain-Cog-Lab/IEMF.

Deep neural networks have enabled improved image quality and fast inference times for various inverse problems, including accelerated magnetic resonance imaging (MRI) reconstruction. However, such models require a large number of fully-sampled ground truth datasets, which are difficult to curate, and are sensitive to distribution drifts. In this work, we propose applying physics-driven data augmentations for consistency training that leverage our domain knowledge of the forward MRI data acquisition process and MRI physics to achieve improved label efficiency and robustness to clinically-relevant distribution drifts. Our approach, termed VORTEX, (1) demonstrates strong improvements over supervised baselines with and without data augmentation in robustness to signal-to-noise ratio change and motion corruption in data-limited regimes; (2) considerably outperforms state-of-the-art purely image-based data augmentation techniques and self-supervised reconstruction methods on both in-distribution and out-of-distribution data; and (3) enables composing heterogeneous image-based and physics-driven data augmentations. Our code is available at https://github.com/ad12/meddlr.

Photometric stereo typically demands intricate data acquisition setups involving multiple light sources to recover surface normals accurately. In this paper, we propose MERLiN, an attention-based hourglass network that integrates single image-based inverse rendering and relighting within a single unified framework. We evaluate the performance of photometric stereo methods using these relit images and demonstrate how they can circumvent the underlying challenge of complex data acquisition. Our physically-based model is trained on a large synthetic dataset containing complex shapes with spatially varying BRDF and is designed to handle indirect illumination effects to improve material reconstruction and relighting. Through extensive qualitative and quantitative evaluation, we demonstrate that the proposed framework generalizes well to real-world images, achieving high-quality shape, material estimation, and relighting. We assess these synthetically relit images over photometric stereo benchmark methods for their physical correctness and resulting normal estimation accuracy, paving the way towards single-shot photometric stereo through physically-based relighting. This work allows us to address the single image-based inverse rendering problem holistically, applying well to both synthetic and real data and taking a step towards mitigating the challenge of data acquisition in photometric stereo.

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for partial differential equations. Algorithms for approximating the solution to these systems are often the bottleneck in problems that require their solution, particularly for modern applications that require many millions of unknowns. Indeed, numerical linear algebra techniques have been investigated for many decades to alleviate this computational burden. Recently, data-driven techniques have also shown promise for these problems. Motivated by the conjugate gradients algorithm that iteratively selects search directions for minimizing the matrix norm of the approximation error, we design an approach that utilizes a deep neural network to accelerate convergence via data-driven improvement of the search directions. Our method leverages a carefully chosen convolutional network to approximate the action of the inverse of the linear operator up to an arbitrary constant. We train the network using unsupervised learning with a loss function equal to the L^2 difference between an input and the system matrix times the network evaluation, where the unspecified constant in the approximate inverse is accounted for. We demonstrate the efficacy of our approach on spatially discretized Poisson equations with millions of degrees of freedom arising in computational fluid dynamics applications. Unlike state-of-the-art learning approaches, our algorithm is capable of reducing the linear system residual to a given tolerance in a small number of iterations, independent of the problem size. Moreover, our method generalizes effectively to various systems beyond those encountered during training.

Anchors (Ribeiro et al., 2018) is a post-hoc, rule-based interpretability method. For text data, it proposes to explain a decision by highlighting a small set of words (an anchor) such that the model to explain has similar outputs when they are present in a document. In this paper, we present the first theoretical analysis of Anchors, considering that the search for the best anchor is exhaustive. After formalizing the algorithm for text classification, we present explicit results on different classes of models when the vectorization step is TF-IDF, and words are replaced by a fixed out-of-dictionary token when removed. Our inquiry covers models such as elementary if-then rules and linear classifiers. We then leverage this analysis to gain insights on the behavior of Anchors for any differentiable classifiers. For neural networks, we empirically show that the words corresponding to the highest partial derivatives of the model with respect to the input, reweighted by the inverse document frequencies, are selected by Anchors.

Inverse graphics -- the task of inverting an image into physical variables that, when rendered, enable reproduction of the observed scene -- is a fundamental challenge in computer vision and graphics. Disentangling an image into its constituent elements, such as the shape, color, and material properties of the objects of the 3D scene that produced it, requires a comprehensive understanding of the environment. This requirement limits the ability of existing carefully engineered approaches to generalize across domains. Inspired by the zero-shot ability of large language models (LLMs) to generalize to novel contexts, we investigate the possibility of leveraging the broad world knowledge encoded in such models in solving inverse-graphics problems. To this end, we propose the Inverse-Graphics Large Language Model (IG-LLM), an inverse-graphics framework centered around an LLM, that autoregressively decodes a visual embedding into a structured, compositional 3D-scene representation. We incorporate a frozen pre-trained visual encoder and a continuous numeric head to enable end-to-end training. Through our investigation, we demonstrate the potential of LLMs to facilitate inverse graphics through next-token prediction, without the use of image-space supervision. Our analysis opens up new possibilities for precise spatial reasoning about images that exploit the visual knowledge of LLMs. We will release our code and data to ensure the reproducibility of our investigation and to facilitate future research at https://ig-llm.is.tue.mpg.de/

Most in-the-wild images are stored in Low Dynamic Range (LDR) form, serving as a partial observation of the High Dynamic Range (HDR) visual world. Despite limited dynamic range, these LDR images are often captured with different exposures, implicitly containing information about the underlying HDR image distribution. Inspired by this intuition, in this work we present, to the best of our knowledge, the first method for learning a generative model of HDR images from in-the-wild LDR image collections in a fully unsupervised manner. The key idea is to train a generative adversarial network (GAN) to generate HDR images which, when projected to LDR under various exposures, are indistinguishable from real LDR images. The projection from HDR to LDR is achieved via a camera model that captures the stochasticity in exposure and camera response function. Experiments show that our method GlowGAN can synthesize photorealistic HDR images in many challenging cases such as landscapes, lightning, or windows, where previous supervised generative models produce overexposed images. We further demonstrate the new application of unsupervised inverse tone mapping (ITM) enabled by GlowGAN. Our ITM method does not need HDR images or paired multi-exposure images for training, yet it reconstructs more plausible information for overexposed regions than state-of-the-art supervised learning models trained on such data.

This work introduces DADAO: the first decentralized, accelerated, asynchronous, primal, first-order algorithm to minimize a sum of L-smooth and mu-strongly convex functions distributed over a given network of size n. Our key insight is based on modeling the local gradient updates and gossip communication procedures with separate independent Poisson Point Processes. This allows us to decouple the computation and communication steps, which can be run in parallel, while making the whole approach completely asynchronous, leading to communication acceleration compared to synchronous approaches. Our new method employs primal gradients and does not use a multi-consensus inner loop nor other ad-hoc mechanisms such as Error Feedback, Gradient Tracking, or a Proximal operator. By relating the inverse of the smallest positive eigenvalue of the Laplacian matrix chi_1 and the maximal resistance chi_2leq chi_1 of the graph to a sufficient minimal communication rate between the nodes of the network, we show that our algorithm requires O(nfrac{L{mu}}log(1{epsilon})) local gradients and only O(nchi_1chi_2frac{L{mu}}log(1{epsilon})) communications to reach a precision epsilon, up to logarithmic terms. Thus, we simultaneously obtain an accelerated rate for both computations and communications, leading to an improvement over state-of-the-art works, our simulations further validating the strength of our relatively unconstrained method. We also propose a SDP relaxation to find the optimal gossip rate of each edge minimizing the total number of communications for a given graph, resulting in faster convergence compared to standard approaches relying on uniform communication weights. Our source code is released on a public repository.

The ability to observe the effects of actions performed by others and to infer their intent, most likely goals, or course of action, is known as a plan or intention recognition cognitive capability and has long been one of the fundamental research challenges in AI. Deep learning has recently been making significant inroads on various pattern recognition problems, except for intention recognition. While extensively explored since the seventies, the problem remains unsolved for most interesting cases in various areas, ranging from natural language understanding to human behavior understanding based on video feeds. This paper compares symbolic inverse planning, one of the most investigated approaches to goal recognition, to deep learning using CNN and LTSM neural network architectures, on five synthetic benchmarks often used in the literature. The results show that the deep learning approach achieves better goal-prediction accuracy and timeliness than the symbolic cost-based plan recognizer in these domains. Although preliminary, these results point to interesting future research avenues.

This study presents the development of a spatially adaptive weighting strategy for Total Variation regularization, aimed at addressing under-determined linear inverse problems. The method leverages the rapid computation of an accurate approximation of the true image (or its gradient magnitude) through a neural network. Our approach operates without requiring prior knowledge of the noise intensity in the data and avoids the iterative recomputation of weights. Additionally, the paper includes a theoretical analysis of the proposed method, establishing its validity as a regularization approach. This framework integrates advanced neural network capabilities within a regularization context, thereby making the results of the networks interpretable. The results are promising as they enable high-quality reconstructions from limited-view tomographic measurements.

We consider the problem of video snapshot compressive imaging (SCI), where sequential high-speed frames are modulated by different masks and captured by a single measurement. The underlying principle of reconstructing multi-frame images from only one single measurement is to solve an ill-posed problem. By combining optimization algorithms and neural networks, deep unfolding networks (DUNs) score tremendous achievements in solving inverse problems. In this paper, our proposed model is under the DUN framework and we propose a 3D Convolution-Transformer Mixture (CTM) module with a 3D efficient and scalable attention model plugged in, which helps fully learn the correlation between temporal and spatial dimensions by virtue of Transformer. To our best knowledge, this is the first time that Transformer is employed to video SCI reconstruction. Besides, to further investigate the high-frequency information during the reconstruction process which are neglected in previous studies, we introduce variance estimation characterizing the uncertainty on a pixel-by-pixel basis. Extensive experimental results demonstrate that our proposed method achieves state-of-the-art (SOTA) (with a 1.2dB gain in PSNR over previous SOTA algorithm) results. We will release the code.

Approximating nonlinear differential equations using a neural network provides a robust and efficient tool for various scientific computing tasks, including real-time predictions, inverse problems, optimal controls, and surrogate modeling. Previous works have focused on embedding dynamical systems into networks through two approaches: learning a single solution operator (i.e., the mapping from input parametrized functions to solutions) or learning the governing system of equations (i.e., the constitutive model relative to the state variables). Both of these approaches yield different representations for the same underlying data or function. Additionally, observing that families of differential equations often share key characteristics, we seek one network representation across a wide range of equations. Our method, called Predicting Operators and Symbolic Expressions (PROSE), learns maps from multimodal inputs to multimodal outputs, capable of generating both numerical predictions and mathematical equations. By using a transformer structure and a feature fusion approach, our network can simultaneously embed sets of solution operators for various parametric differential equations using a single trained network. Detailed experiments demonstrate that the network benefits from its multimodal nature, resulting in improved prediction accuracy and better generalization. The network is shown to be able to handle noise in the data and errors in the symbolic representation, including noisy numerical values, model misspecification, and erroneous addition or deletion of terms. PROSE provides a new neural network framework for differential equations which allows for more flexibility and generality in learning operators and governing equations from data.

Combinatorial inverse problems in high energy physics span enormous algorithmic challenges. This work presents a new deep learning driven clustering algorithm that utilizes a space-time non-local trainable graph constructor, a graph neural network, and a set transformer. The model is trained with loss functions at the graph node, edge and object level, including contrastive learning and meta-supervision. The algorithm can be applied to problems such as charged particle tracking, calorimetry, pile-up discrimination, jet physics, and beyond. We showcase the effectiveness of this cutting-edge AI approach through particle tracking simulations. The code is available online.

Recovering a latent potential from observed flow on a directed graph (a discrete Poisson problem with Dirichlet boundaries) is ill-posed, and the standard fix backfires: ridge regularization shrinks toward a gauge-meaningless origin, collapsing and reversing the recovered ordering (+0.81to-0.42 rank correlation against a planted ground truth). The gauge-invariant graph Dirichlet energy removes the hazard and delivers parameter-insensitivity: the estimate is stable across four orders of magnitude in λ, whereas ridge inverts the ordering for every λ>0. We prove the reduced solve is SPD and preserves dynamic range exactly where ridge collapses it, and localize absorbing boundaries from flow alone via a Poisson residual. The H^1 seminorm is classical; what is new is the gauge diagnosis, the parameter-insensitivity it buys, and an ablation showing the result is robust to the extraction method. On three public clickstream corpora the gauge-invariant estimate retains 28--41% of the interior dynamic range while ridge collapses to as little as 0.2%. The same gauge invariance carries into graph neural networks -- neutralizing the constant mode per layer prevents the oversmoothing that collapses a deep directed GCN -- linking this classical inverse problem to a central question in graph learning.

Single-channel audio separation aims to separate individual sources from a single-channel mixture. Most existing methods rely on supervised learning with synthetically generated paired data. However, obtaining high-quality paired data in real-world scenarios is often difficult. This data scarcity can degrade model performance under unseen conditions and limit generalization ability. To this end, in this work, we approach this problem from an unsupervised perspective, framing it as a probabilistic inverse problem. Our method requires only diffusion priors trained on individual sources. Separation is then achieved by iteratively guiding an initial state toward the solution through reconstruction guidance. Importantly, we introduce an advanced inverse problem solver specifically designed for separation, which mitigates gradient conflicts caused by interference between the diffusion prior and reconstruction guidance during inverse denoising. This design ensures high-quality and balanced separation performance across individual sources. Additionally, we find that initializing the denoising process with an augmented mixture instead of pure Gaussian noise provides an informative starting point that significantly improves the final performance. To further enhance audio prior modeling, we design a novel time-frequency attention-based network architecture that demonstrates strong audio modeling capability. Collectively, these improvements lead to significant performance gains, as validated across speech-sound event, sound event, and speech separation tasks.

The design of fusion devices is typically based on computationally expensive simulations. This can be alleviated using high aspect ratio models that employ a reduced number of free parameters, especially in the case of stellarator optimization where non-axisymmetric magnetic fields with a large parameter space are optimized to satisfy certain performance criteria. However, optimization is still required to find configurations with properties such as low elongation, high rotational transform, finite plasma beta, and good fast particle confinement. In this work, we train a machine learning model to construct configurations with favorable confinement properties by finding a solution to the inverse design problem, that is, obtaining a set of model input parameters for given desired properties. Since the solution of the inverse problem is non-unique, a probabilistic approach, based on mixture density networks, is used. It is shown that optimized configurations can be generated reliably using this method.

Solving ill-posed inverse problems requires careful formulation of prior beliefs over the signals of interest and an accurate description of their manifestation into noisy measurements. Handcrafted signal priors based on e.g. sparsity are increasingly replaced by data-driven deep generative models, and several groups have recently shown that state-of-the-art score-based diffusion models yield particularly strong performance and flexibility. In this paper, we show that the powerful paradigm of posterior sampling with diffusion models can be extended to include rich, structured, noise models. To that end, we propose a joint conditional reverse diffusion process with learned scores for the noise and signal-generating distribution. We demonstrate strong performance gains across various inverse problems with structured noise, outperforming competitive baselines that use normalizing flows and adversarial networks. This opens up new opportunities and relevant practical applications of diffusion modeling for inverse problems in the context of non-Gaussian measurement models.

Representing visual signals by coordinate-based deep fully-connected networks has been shown advantageous in fitting complex details and solving inverse problems than discrete grid-based representation. However, acquiring such a continuous Implicit Neural Representation (INR) requires tedious per-scene training on tons of signal measurements, which limits its practicality. In this paper, we present a generic INR framework that achieves both data and training efficiency by learning a Neural Implicit Dictionary (NID) from a data collection and representing INR as a functional combination of basis sampled from the dictionary. Our NID assembles a group of coordinate-based subnetworks which are tuned to span the desired function space. After training, one can instantly and robustly acquire an unseen scene representation by solving the coding coefficients. To parallelly optimize a large group of networks, we borrow the idea from Mixture-of-Expert (MoE) to design and train our network with a sparse gating mechanism. Our experiments show that, NID can improve reconstruction of 2D images or 3D scenes by 2 orders of magnitude faster with up to 98% less input data. We further demonstrate various applications of NID in image inpainting and occlusion removal, which are considered to be challenging with vanilla INR. Our codes are available in https://github.com/VITA-Group/Neural-Implicit-Dict.

Uncertainty quantification is essential when dealing with ill-conditioned inverse problems due to the inherent nonuniqueness of the solution. Bayesian approaches allow us to determine how likely an estimation of the unknown parameters is via formulating the posterior distribution. Unfortunately, it is often not possible to formulate a prior distribution that precisely encodes our prior knowledge about the unknown. Furthermore, adherence to handcrafted priors may greatly bias the outcome of the Bayesian analysis. To address this issue, we propose to use the functional form of a randomly initialized convolutional neural network as an implicit structured prior, which is shown to promote natural images and excludes images with unnatural noise. In order to incorporate the model uncertainty into the final estimate, we sample the posterior distribution using stochastic gradient Langevin dynamics and perform Bayesian model averaging on the obtained samples. Our synthetic numerical experiment verifies that deep priors combined with Bayesian model averaging are able to partially circumvent imaging artifacts and reduce the risk of overfitting in the presence of extreme noise. Finally, we present pointwise variance of the estimates as a measure of uncertainty, which coincides with regions that are more difficult to image.

We introduce Masked Trajectory Models (MTM) as a generic abstraction for sequential decision making. MTM takes a trajectory, such as a state-action sequence, and aims to reconstruct the trajectory conditioned on random subsets of the same trajectory. By training with a highly randomized masking pattern, MTM learns versatile networks that can take on different roles or capabilities, by simply choosing appropriate masks at inference time. For example, the same MTM network can be used as a forward dynamics model, inverse dynamics model, or even an offline RL agent. Through extensive experiments in several continuous control tasks, we show that the same MTM network -- i.e. same weights -- can match or outperform specialized networks trained for the aforementioned capabilities. Additionally, we find that state representations learned by MTM can significantly accelerate the learning speed of traditional RL algorithms. Finally, in offline RL benchmarks, we find that MTM is competitive with specialized offline RL algorithms, despite MTM being a generic self-supervised learning method without any explicit RL components. Code is available at https://github.com/facebookresearch/mtm

Can we build continuous generative models which generalize across scales, can be evaluated at any coordinate, admit calculation of exact derivatives, and are conceptually simple? Existing MLP-based architectures generate worse samples than the grid-based generators with favorable convolutional inductive biases. Models that focus on generating images at different scales do better, but employ complex architectures not designed for continuous evaluation of images and derivatives. We take a signal-processing perspective and treat continuous image generation as interpolation from samples. Indeed, correctly sampled discrete images contain all information about the low spatial frequencies. The question is then how to extrapolate the spectrum in a data-driven way while meeting the above design criteria. Our answer is FunkNN -- a new convolutional network which learns how to reconstruct continuous images at arbitrary coordinates and can be applied to any image dataset. Combined with a discrete generative model it becomes a functional generator which can act as a prior in continuous ill-posed inverse problems. We show that FunkNN generates high-quality continuous images and exhibits strong out-of-distribution performance thanks to its patch-based design. We further showcase its performance in several stylized inverse problems with exact spatial derivatives.

We seek to answer the question: what can a motion-blurred image reveal about a scene's past, present, and future? Although motion blur obscures image details and degrades visual quality, it also encodes information about scene and camera motion during an exposure. Previous techniques leverage this information to estimate a sharp image from an input blurry one, or to predict a sequence of video frames showing what might have occurred at the moment of image capture. However, they rely on handcrafted priors or network architectures to resolve ambiguities in this inverse problem, and do not incorporate image and video priors on large-scale datasets. As such, existing methods struggle to reproduce complex scene dynamics and do not attempt to recover what occurred before or after an image was taken. Here, we introduce a new technique that repurposes a pre-trained video diffusion model trained on internet-scale datasets to recover videos revealing complex scene dynamics during the moment of capture and what might have occurred immediately into the past or future. Our approach is robust and versatile; it outperforms previous methods for this task, generalizes to challenging in-the-wild images, and supports downstream tasks such as recovering camera trajectories, object motion, and dynamic 3D scene structure. Code and data are available at https://blur2vid.github.io