54 citations · 67 across the 19 of their papers we have counts for
19 papers
When Do Multi-Agent Systems Help? An Information Bottleneck Perspective
Wendi Yu, Lianhao Zhou, Xiangjue Dong +6
LLM powered multi-agent systems (MAS) have emerged as a promising paradigm for complex tasks. However, their advantages over single-agent systems (SAS) remain unclear, with perform…
ReviewGrounder: Improving Review Substantiveness with Rubric-Guided, Tool-Integrated Agents
Zhuofeng Li, Yi Lu, Dongfu Jiang +7
The rapid rise in AI conference submissions has driven increasing exploration of large language models (LLMs) for peer review support. However, LLM-based reviewers often generate s…
FRIGID: Scaling Diffusion-Based Molecular Generation from Mass Spectra at Training and Inference Time
Montgomery Bohde, Hongxuan Liu, Mrunali Manjrekar +4
Tandem mass spectrometry is prominent in scientific discovery workflows for identifying unknown small molecules, yet high-throughput structural elucidation remains challenging. Whi…
Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics
Lianhao Zhou, Hongyi Ling, Cong Fu +14
Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous sys…
Mitigating Spurious Correlations in LLMs via Causality-Aware Post-Training
Shurui Gui, Shuiwang Ji
While large language models (LLMs) have demonstrated remarkable capabilities in language modeling, recent studies reveal that they often fail on out-of-distribution (OOD) samples d…
Curriculum Reinforcement Learning from Easy to Hard Tasks Improves LLM Reasoning
Shubham Parashar, Shurui Gui, Xiner Li +8
We aim to improve the reasoning capabilities of language models via reinforcement learning (RL). Recent RL post-trained models like DeepSeek-R1 have demonstrated reasoning abilitie…
Dynamic Search for Inference-Time Alignment in Diffusion Models
Xiner Li, Masatoshi Uehara, Xingyu Su +5
Diffusion models have shown promising generative capabilities across diverse domains, yet aligning their outputs with desired reward functions remains a challenge, particularly in…
Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation
Keqiang Yan, Xiner Li, Hongyi Ling +8
We consider the problem of crystal materials generation using language models (LMs). A key step is to convert 3D crystal structures into 1D sequences to be processed by LMs. Prior…
Reward-Guided Iterative Refinement in Diffusion Models at Test-Time with Applications to Protein and DNA Design
Masatoshi Uehara, Xingyu Su, Yulai Zhao +5
To fully leverage the capabilities of diffusion models, we are often interested in optimizing downstream reward functions during inference. While numerous algorithms for reward-gui…
Inference-Time Computations for LLM Reasoning and Planning: A Benchmark and Insights
Shubham Parashar, Blake Olson, Sambhav Khurana +4
We examine the reasoning and planning capabilities of large language models (LLMs) in solving complex tasks. Recent advances in inference-time techniques demonstrate the potential…
Discovering Physics Laws of Dynamical Systems via Invariant Function Learning
Shurui Gui, Xiner Li, Shuiwang Ji
We consider learning underlying laws of dynamical systems governed by ordinary differential equations (ODE). A key challenge is how to discover intrinsic dynamics across multiple e…
A Hierarchical Language Model For Interpretable Graph Reasoning
Sambhav Khurana, Xiner Li, Shurui Gui +1
Large language models (LLMs) are being increasingly explored for graph tasks. Despite their remarkable success in text-based tasks, LLMs' capabilities in understanding explicit gra…
Geometry Informed Tokenization of Molecules for Language Model Generation
Xiner Li, Limei Wang, Youzhi Luo +5
We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs…
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
Cong Fu, Xiner Li, Blake Olson +2
Structure-based drug design (SBDD) is crucial for developing specific and effective therapeutics against protein targets but remains challenging due to complex protein-ligand inter…
Eliminating Position Bias of Language Models: A Mechanistic Approach
Ziqi Wang, Hanlin Zhang, Xiner Li +6
Position bias has proven to be a prevalent issue of modern language models (LMs), where the models prioritize content based on its position within the given context. This bias ofte…
A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery
Yu Zhang, Xiusi Chen, Bowen Jin +4
In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior…
Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency
Yuchao Lin, Jacob Helwig, Shurui Gui +1
We consider achieving equivariance in machine learning systems via frame averaging. Current frame averaging methods involve a costly sum over large frames or rely on sampling-based…
Active Test-Time Adaptation: Theoretical Analyses and An Algorithm
Shurui Gui, Xiner Li, Shuiwang Ji
Test-time adaptation (TTA) addresses distribution shifts for streaming test data in unsupervised settings. Currently, most TTA methods can only deal with minor shifts and rely heav…
TrustLLM: Trustworthiness in Large Language Models
Yue Huang, Lichao Sun, Haoran Wang +67
Large language models (LLMs), exemplified by ChatGPT, have gained considerable attention for their excellent natural language processing capabilities. Nonetheless, these LLMs prese…