Daily Papers

While large-scale pretrained language models have significantly improved writing assistance functionalities such as autocomplete, more complex and controllable writing assistants have yet to be explored. We leverage advances in language modeling to build an interactive writing assistant that generates and rephrases text according to fine-grained author specifications. Users provide input to our Intent-Guided Assistant (IGA) in the form of text interspersed with tags that correspond to specific rhetorical directives (e.g., adding description or contrast, or rephrasing a particular sentence). We fine-tune a language model on a dataset heuristically-labeled with author intent, which allows IGA to fill in these tags with generated text that users can subsequently edit to their liking. A series of automatic and crowdsourced evaluations confirm the quality of IGA's generated outputs, while a small-scale user study demonstrates author preference for IGA over baseline methods in a creative writing task. We release our dataset, code, and demo to spur further research into AI-assisted writing.

Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fragments of interest to obtain chemically-relevant candidate drug molecules. In this work, we propose DiffLinker, an E(3)-equivariant 3D-conditional diffusion model for molecular linker design. Given a set of disconnected fragments, our model places missing atoms in between and designs a molecule incorporating all the initial fragments. Unlike previous approaches that are only able to connect pairs of molecular fragments, our method can link an arbitrary number of fragments. Additionally, the model automatically determines the number of atoms in the linker and its attachment points to the input fragments. We demonstrate that DiffLinker outperforms other methods on the standard datasets generating more diverse and synthetically-accessible molecules. Besides, we experimentally test our method in real-world applications, showing that it can successfully generate valid linkers conditioned on target protein pockets.

Generating animal faces using generative AI techniques is challenging because the available training images are limited both in quantity and variation, particularly for facial expressions across individuals. In this study, we focus on macaque monkeys, widely studied in systems neuroscience and evolutionary research, and propose a method to generate their facial expressions using a style-based generative image model (i.e., StyleGAN2). To address data limitations, we implemented: 1) data augmentation by synthesizing new facial expression images using a motion transfer to animate still images with computer graphics, 2) sample selection based on the latent representation of macaque faces from an initially trained StyleGAN2 model to ensure the variation and uniform sampling in training dataset, and 3) loss function refinement to ensure the accurate reproduction of subtle movements, such as eye movements. Our results demonstrate that the proposed method enables the generation of diverse facial expressions for multiple macaque individuals, outperforming models trained solely on original still images. Additionally, we show that our model is effective for style-based image editing, where specific style parameters correspond to distinct facial movements. These findings underscore the model's potential for disentangling motion components as style parameters, providing a valuable tool for research on macaque facial expressions.

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate prediction of possible precursor molecules given the target molecule and confidence estimates to guide heuristic search algorithms. We model single-step retrosynthesis planning as a distribution learning problem in a discrete state space. First, we introduce the Markov Bridge Model, a generative framework aimed to approximate the dependency between two intractable discrete distributions accessible via a finite sample of coupled data points. Our framework is based on the concept of a Markov bridge, a Markov process pinned at its endpoints. Unlike diffusion-based methods, our Markov Bridge Model does not need a tractable noise distribution as a sampling proxy and directly operates on the input product molecules as samples from the intractable prior distribution. We then address the retrosynthesis planning problem with our novel framework and introduce RetroBridge, a template-free retrosynthesis modeling approach that achieves state-of-the-art results on standard evaluation benchmarks.

Processing information on 3D objects requires methods stable to rigid-body transformations, in particular rotations, of the input data. In image processing tasks, convolutional neural networks achieve this property using rotation-equivariant operations. However, contrary to images, graphs generally have irregular topology. This makes it challenging to define a rotation-equivariant convolution operation on these structures. In this work, we propose Spherical Graph Convolutional Network (S-GCN) that processes 3D models of proteins represented as molecular graphs. In a protein molecule, individual amino acids have common topological elements. This allows us to unambiguously associate each amino acid with a local coordinate system and construct rotation-equivariant spherical filters that operate on angular information between graph nodes. Within the framework of the protein model quality assessment problem, we demonstrate that the proposed spherical convolution method significantly improves the quality of model assessment compared to the standard message-passing approach. It is also comparable to state-of-the-art methods, as we demonstrate on Critical Assessment of Structure Prediction (CASP) benchmarks. The proposed technique operates only on geometric features of protein 3D models. This makes it universal and applicable to any other geometric-learning task where the graph structure allows constructing local coordinate systems.

We introduce DrugFlow, a generative model for structure-based drug design that integrates continuous flow matching with discrete Markov bridges, demonstrating state-of-the-art performance in learning chemical, geometric, and physical aspects of three-dimensional protein-ligand data. We endow DrugFlow with an uncertainty estimate that is able to detect out-of-distribution samples. To further enhance the sampling process towards distribution regions with desirable metric values, we propose a joint preference alignment scheme applicable to both flow matching and Markov bridge frameworks. Furthermore, we extend our model to also explore the conformational landscape of the protein by jointly sampling side chain angles and molecules.

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown to be successful. However, unlike these finite atom arrangements, crystal structures are infinitely repeating, periodic arrangements of atoms, whose fully connected attention results in infinitely connected attention. In this work, we show that this infinitely connected attention can lead to a computationally tractable formulation, interpreted as neural potential summation, that performs infinite interatomic potential summations in a deeply learned feature space. We then propose a simple yet effective Transformer-based encoder architecture for crystal structures called Crystalformer. Compared to an existing Transformer-based model, the proposed model requires only 29.4% of the number of parameters, with minimal modifications to the original Transformer architecture. Despite the architectural simplicity, the proposed method outperforms state-of-the-art methods for various property regression tasks on the Materials Project and JARVIS-DFT datasets.

We introduce NeRF-GS, a novel framework that jointly optimizes Neural Radiance Fields (NeRF) and 3D Gaussian Splatting (3DGS). This framework leverages the inherent continuous spatial representation of NeRF to mitigate several limitations of 3DGS, including sensitivity to Gaussian initialization, limited spatial awareness, and weak inter-Gaussian correlations, thereby enhancing its performance. In NeRF-GS, we revisit the design of 3DGS and progressively align its spatial features with NeRF, enabling both representations to be optimized within the same scene through shared 3D spatial information. We further address the formal distinctions between the two approaches by optimizing residual vectors for both implicit features and Gaussian positions to enhance the personalized capabilities of 3DGS. Experimental results on benchmark datasets show that NeRF-GS surpasses existing methods and achieves state-of-the-art performance. This outcome confirms that NeRF and 3DGS are complementary rather than competing, offering new insights into hybrid approaches that combine 3DGS and NeRF for efficient 3D scene representation.

This paper revisits datasets and evaluation criteria for Symbolic Regression, a task of expressing given data using mathematical equations, specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling range of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. As an evaluation metric, we also propose to use normalized edit distances between a predicted equation and the ground-truth equation trees. While existing metrics are either binary or errors between the target values and an SR model's predicted values for a given input, normalized edit distances evaluate a sort of similarity between the ground-truth and predicted equation trees. We have conducted experiments on our new SRSD datasets using five state-of-the-art SR methods in SRBench and a simple baseline based on a recent Transformer architecture. The results show that we provide a more realistic performance evaluation and open up a new machine learning-based approach for scientific discovery. Our datasets and code repository are publicly available.

One of the long-standing aspirations in conversational AI is to allow them to autonomously take initiatives in conversations, i.e., being proactive. This is especially challenging for multi-party conversations. Prior NLP research focused mainly on predicting the next speaker from contexts like preceding conversations. In this paper, we demonstrate the limitations of such methods and rethink what it means for AI to be proactive in multi-party, human-AI conversations. We propose that just like humans, rather than merely reacting to turn-taking cues, a proactive AI formulates its own inner thoughts during a conversation, and seeks the right moment to contribute. Through a formative study with 24 participants and inspiration from linguistics and cognitive psychology, we introduce the Inner Thoughts framework. Our framework equips AI with a continuous, covert train of thoughts in parallel to the overt communication process, which enables it to proactively engage by modeling its intrinsic motivation to express these thoughts. We instantiated this framework into two real-time systems: an AI playground web app and a chatbot. Through a technical evaluation and user studies with human participants, our framework significantly surpasses existing baselines on aspects like anthropomorphism, coherence, intelligence, and turn-taking appropriateness.

Practical garment design spans two modes: intuitive creation from high-level intent, such as a reference image or text description, and complex low-level editing across 2D sewing patterns and 3D draped geometry, which requires professional training to navigate their complex interdependencies. Yet existing frameworks address only part of this challenge, offering either garment generation from casual inputs or direct editing on sewing patterns. To support both ends of the spectrum, we propose Garment Particles, a 5D point-cloud representation that jointly encodes 2D sewing patterns and 3D geometry. This representation enables Garment Particles Flow (GPF), a rectified flow framework that supports intuitive generation from high-level inputs (text, images, sketches) and various editing operations on 2D sewing patterns and 3D geometries via diffusion posterior sampling. Finally, we introduce Particles-to-Pattern Flow that converts generated garment particles into curved-based patterns for simulation. We validate our model's generation ability on multiple datasets, achieving state-of-the-art garment generation results against competitive baselines. Our model also enables many garment editing scenarios, including garment interpolation, sewing pattern editing, point-cloud- and silhouette-conditioned garment generation. Our project website is at https://garment-particles.github.io .

Document rectification in real-world scenarios poses significant challenges due to extreme variations in camera perspectives and physical distortions. Driven by the insight that complex transformations can be decomposed and resolved progressively, we introduce a novel multi-stage framework that progressively reverses distinct distortion types in a coarse-to-fine manner. Specifically, our framework first performs a global affine transformation to correct perspective distortions arising from the camera's viewpoint, then rectifies geometric deformations resulting from physical paper curling and folding, and finally employs a content-aware iterative process to eliminate fine-grained content distortions. To address limitations in existing evaluation protocols, we also propose two enhanced metrics: layout-aligned OCR metrics (AED/ACER) for a stable assessment that decouples geometric rectification quality from the layout analysis errors of OCR engines, and masked AD/AAD (AD-M/AAD-M) tailored for accurately evaluating geometric distortions in documents with incomplete boundaries. Extensive experiments show that our method establishes new state-of-the-art performance on multiple challenging benchmarks, yielding a substantial reduction of 14.1\%--34.7\% in the AAD metric and demonstrating superior efficacy in real-world applications. The code will be publicly available at https://github.com/chaoyunwang/ArbDR.

We present MeshLLM, a novel framework that leverages large language models (LLMs) to understand and generate text-serialized 3D meshes. Our approach addresses key limitations in existing methods, including the limited dataset scale when catering to LLMs' token length and the loss of 3D structural information during mesh serialization. We introduce a Primitive-Mesh decomposition strategy, which divides 3D meshes into structurally meaningful subunits. This enables the creation of a large-scale dataset with 1500k+ samples, almost 50 times larger than previous methods, which aligns better with the LLM scaling law principles. Furthermore, we propose inferring face connectivity from vertices and local mesh assembly training strategies, significantly enhancing the LLMs' ability to capture mesh topology and spatial structures. Experiments show that MeshLLM outperforms the state-of-the-art LLaMA-Mesh in both mesh generation quality and shape understanding, highlighting its great potential in processing text-serialized 3D meshes.

Various methods have been proposed for utilizing Large Language Models (LLMs) in autonomous driving. One strategy of using LLMs for autonomous driving involves inputting surrounding objects as text prompts to the LLMs, along with their coordinate and velocity information, and then outputting the subsequent movements of the vehicle. When using LLMs for such purposes, capabilities such as spatial recognition and planning are essential. In particular, two foundational capabilities are required: (1) spatial-aware decision making, which is the ability to recognize space from coordinate information and make decisions to avoid collisions, and (2) the ability to adhere to traffic rules. However, quantitative research has not been conducted on how accurately different types of LLMs can handle these problems. In this study, we quantitatively evaluated these two abilities of LLMs in the context of autonomous driving. Furthermore, to conduct a Proof of Concept (POC) for the feasibility of implementing these abilities in actual vehicles, we developed a system that uses LLMs to drive a vehicle.

Recent 3D Gaussian Splatting (3DGS) Dropout methods address overfitting under sparse-view conditions by randomly nullifying Gaussian opacities. However, we identify a neighbor compensation effect in these approaches: dropped Gaussians are often compensated by their neighbors, weakening the intended regularization. Moreover, these methods overlook the contribution of high-degree spherical harmonic coefficients (SH) to overfitting. To address these issues, we propose DropAnSH-GS, a novel anchor-based Dropout strategy. Rather than dropping Gaussians independently, our method randomly selects certain Gaussians as anchors and simultaneously removes their spatial neighbors. This effectively disrupts local redundancies near anchors and encourages the model to learn more robust, globally informed representations. Furthermore, we extend the Dropout to color attributes by randomly dropping higher-degree SH to concentrate appearance information in lower-degree SH. This strategy further mitigates overfitting and enables flexible post-training model compression via SH truncation. Experimental results demonstrate that DropAnSH-GS substantially outperforms existing Dropout methods with negligible computational overhead, and can be readily integrated into various 3DGS variants to enhance their performances. Project Website: https://sk-fun.fun/DropAnSH-GS