5 citations · 15 across the 12 of their papers we have counts for
10 papers · 1 filter
MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization
Zhuo Yang, Yeyun Chen, Jiaqing Xie +7
Molecular editing and optimization are multi-step problems that require iteratively improving properties while keeping molecules chemically valid and structurally similar. We frame…
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…
SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning
Shuaike Shen, Jiaqing Xie, Zhuo Yang +6
Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. H…
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…
DeepResearch Arena: The First Exam of LLMs' Research Abilities via Seminar-Grounded Tasks
Haiyuan Wan, Chen Yang, Junchi Yu +10
Deep research agents have attracted growing attention for their potential to orchestrate multi-stage research workflows, spanning literature synthesis, methodological design, and e…
Intern-S1: A Scientific Multimodal Foundation Model
Lei Bai, Zhongrui Cai, Yuhang Cao +173
In recent years, a plethora of open-source foundation models have emerged, achieving remarkable progress in some widely attended fields, with performance being quite close to that…
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…
MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search
Zonglin Yang, Wanhao Liu, Ben Gao +7
Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical m…
ResearchBench: Benchmarking LLMs in Scientific Discovery via Inspiration-Based Task Decomposition
Yujie Liu, Zonglin Yang, Tong Xie +7
Large language models (LLMs) have shown potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lac…