46 citations · 67 across the 19 of their papers we have counts for
8 papers · 1 filter
Molecular LLM Agents: From Architectural Design to Scientific Autonomy
Jiatong Li, Wengyu Zhang, Weida Wang +8
Molecular science represents an important frontier for LLM-based agents. Unlike general agents that mainly operate over natural language, code, or web environments, molecular LLM a…
MolViBench: Evaluating LLMs on Molecular Vibe Coding
Jiatong Li, Yuxuan Ren, Weida Wang +4
Molecular Vibe Coding, a paradigm where chemists interact with LLMs to generate executable programs for molecular tasks, has emerged as a flexible alternative to chemical agents wi…
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…
Speak-to-Structure: Evaluating LLMs in Open-domain Natural Language-Driven Molecule Generation
Jiatong Li, Junxian Li, Weida Wang +6
Recently, Large Language Models (LLMs) have demonstrated great potential in natural language-driven molecule discovery. However, existing datasets and benchmarks for molecule-text…
MolReFlect: Towards In-Context Fine-grained Alignments between Molecules and Texts
Jiatong Li, Yunqing Liu, Wei Liu +6
Molecule discovery is a pivotal research field, impacting everything from medicine to materials. Recently, Large Language Models (LLMs) have been widely adopted in molecular unders…
PertEval: Unveiling Real Knowledge Capacity of LLMs with Knowledge-Invariant Perturbations
Jiatong Li, Renjun Hu, Kunzhe Huang +5
Expert-designed close-ended benchmarks are indispensable in assessing the knowledge capacity of large language models (LLMs). Despite their widespread use, concerns have mounted re…
Large Language Models are In-Context Molecule Learners
Jiatong Li, Wei Liu, Zhihao Ding +3
Large Language Models (LLMs) have demonstrated exceptional performance in biochemical tasks, especially the molecule caption translation task, which aims to bridge the gap between…
Beyond Static Datasets: A Deep Interaction Approach to LLM Evaluation
Jiatong Li, Rui Li, Qi Liu
Large Language Models (LLMs) have made progress in various real-world tasks, which stimulates requirements for the evaluation of LLMs. Existing LLM evaluation methods are mainly su…