LLM4Chemistry
github.com/opendfm/llm4chemistryCurated paper list about LLMs for chemistry covering fine-tuning, reasoning, multi-modal models, agents, and benchmarks (COLING 2025)
Sourced from
- Awesome AI for Science — github.com/opendfm/llm4chemistry
- GitHub — github.com/opendfm/llm4chemistry
Related resources
LLM-native molecular language that represents molecules as explicit graph-based code, enabling LLMs to operate and reason on chemistry directly with 5× lower token cost and ~76-80% accuracy on novel molecules vs ~20% for SMILES; supports small molecules, polymers, and Markush structures with lossless RDKit interconversion and Claude Code/Codex agent skills (AtomFlow, arXiv:2605.16480, 281+ stars, MIT License, 2026)
Extensible chemistry toolkit for MCP-enabled AI assistants, exposing molecule analysis, property prediction, and reaction synthesis tools through unified Python/MCP interfaces for chemistry agents and research workflows (Apache 2.0, 2025)