46 citations · 85 across the 24 of their papers we have counts for
25 papers
Do LLMs Truly Generalize in the Molecular Domain? A Perturbation-Based Analysis
Jiatong Li, Weida Wang, Changmeng Zheng +4
Large Language Models (LLMs) have recently shown promise in molecular discovery, yet a gap remains between their probabilistic nature over discrete sequential tokens and the rigid…
PolyReal: A Benchmark for Real-World Polymer Science Workflows
Wanhao Liu, Weida Wang, Jiaqing Xie +12
Multimodal Large Language Models (MLLMs) excel in general domains but struggle with complex, real-world science. We posit that polymer science, an interdisciplinary field spanning…
Equivariant Evidential Deep Learning for Interatomic Potentials
Zhongyao Wang, Taoyong Cui, Jiawen Zou +5
Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying ext…
SciEvalKit: An Open-source Evaluation Toolkit for Scientific General Intelligence
Yiheng Wang, Yixin Chen, Shuo Li +33
We introduce SciEvalKit, a unified benchmarking toolkit designed to evaluate AI models for science across a broad range of scientific disciplines and task capabilities. Unlike gene…
Probing Scientific General Intelligence of LLMs with Scientist-Aligned Workflows
Wanghan Xu, Yuhao Zhou, Yifan Zhou +104
Despite advances in scientific AI, a coherent framework for Scientific General Intelligence (SGI)-the ability to autonomously conceive, investigate, and reason across scientific do…
VASP Agent: An Agentic Framework for Autonomous First-principles Calculations
Zeyu Xia, Jinzhe Ma, Congjie Zheng +11
Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for auton…
Chem-R: Learning to Reason as a Chemist
Weida Wang, Benteng Chen, Di Zhang +14
Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories…
SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
Zhuo Yang, Jiaqing Xie, Shuaike Shen +13
Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce S…
ChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System
Dong Han, Zhehong Ai, Pengxiang Cai +16
Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Her…
CMPhysBench: A Benchmark for Evaluating Large Language Models in Condensed Matter Physics
Weida Wang, Dongchen Huang, Jiatong Li +32
We introduce CMPhysBench, designed to assess the proficiency of Large Language Models (LLMs) in Condensed Matter Physics, as a novel Benchmark. CMPhysBench is composed of more than…
Mol-R1: Towards Explicit Long-CoT Reasoning in Molecule Discovery
Jiatong Li, Weida Wang, Qinggang Zhang +6
Large language models (LLMs), especially Explicit Long Chain-of-Thought (CoT) reasoning models like DeepSeek-R1 and QWQ, have demonstrated powerful reasoning capabilities, achievin…
QCBench: Evaluating Large Language Models on Domain-Specific Quantitative Chemistry
Jiaqing Xie, Weida Wang, Ben Gao +5
Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplo…
Iterative Pretraining Framework for Interatomic Potentials
Taoyong Cui, Zhongyao Wang, Dongzhan Zhou +5
Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physica…
Control-R: Towards controllable test-time scaling
Di Zhang, Weida Wang, Junxian Li +10
This paper target in addressing the challenges of underthinking and overthinking in long chain-of-thought (CoT) reasoning for Large Reasoning Models (LRMs) by introducing Reasoning…
Nature-Inspired Population-Based Evolution of Large Language Models
Yiqun Zhang, Peng Ye, Xiaocui Yang +5
Evolution, the engine behind the survival and growth of life on Earth, operates through the population-based process of reproduction. Inspired by this principle, this paper formall…
Biology-Instructions: A Dataset and Benchmark for Multi-Omics Sequence Understanding Capability of Large Language Models
Haonan He, Yuchen Ren, Yining Tang +12
Large language models (LLMs) have shown remarkable capabilities in general domains, but their application to multi-omics biology remains underexplored. To address this gap, we intr…
Dataset Distillers Are Good Label Denoisers In the Wild
Lechao Cheng, Kaifeng Chen, Jiyang Li +3
Learning from noisy data has become essential for adapting deep learning models to real-world applications. Traditional methods often involve first evaluating the noise and then ap…
LLaMA-Berry: Pairwise Optimization for O1-like Olympiad-Level Mathematical Reasoning
Di Zhang, Jianbo Wu, Jingdi Lei +9
This paper presents an advanced mathematical problem-solving framework, LLaMA-Berry, for enhancing the mathematical reasoning ability of Large Language Models (LLMs). The framework…
SiMilarity-Enhanced Homophily for Multi-View Heterophilous Graph Clustering
Jianpeng Chen, Yawen Ling, Yazhou Ren +4
With the increasing prevalence of graph-structured data, multi-view graph clustering has been widely used in various downstream applications. Existing approaches primarily rely on…
ChemVLM: Exploring the Power of Multimodal Large Language Models in Chemistry Area
Junxian Li, Di Zhang, Xunzhi Wang +16
Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the…
Evidential Deep Learning for Interatomic Potentials
Han Xu, Taoyong Cui, Chenyu Tang +8
Machine learning interatomic potentials (MLIPs) have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. In practice, ML…
Online Test-time Adaptation for Interatomic Potentials
Taoyong Cui, Chenyu Tang, Dongzhan Zhou +5
Machine learning interatomic potentials (MLIPs) enable more efficient molecular dynamics (MD) simulations with ab initio accuracy, which have been used in various domains of physic…
Physical formula enhanced multi-task learning for pharmacokinetics prediction
Ruifeng Li, Dongzhan Zhou, Ancheng Shen +9
Artificial intelligence (AI) technology has demonstrated remarkable potential in drug dis-covery, where pharmacokinetics plays a crucial role in determining the dosage, safety, and…
ChemLLM: A Chemical Large Language Model
Di Zhang, Wei Liu, Qian Tan +12
Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges a…