[COLING 2025]A curated paper list about LLMs for chemistry
☆141Mar 20, 2026Updated this week
Alternatives and similar repositories for LLM4Chemistry
Users that are interested in LLM4Chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆24Updated this week
- Open-sourced dialogue foundation model for Chemistry and molecule science☆101May 6, 2025Updated 10 months ago
- How good are LLMs at chemistry?☆135Jan 26, 2026Updated last month
- ☆11Apr 17, 2025Updated 11 months ago
- Official Code for What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks (In NeurIPS 2023)☆171Jul 26, 2024Updated last year
- ☆285Jan 16, 2025Updated last year
- Repository for the EMNLP 2023 Demo Paper "Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data"☆19Jan 27, 2025Updated last year
- Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality …☆109Jun 9, 2025Updated 9 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆73Mar 16, 2026Updated last week
- ☆12Jul 2, 2025Updated 8 months ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆30Sep 30, 2025Updated 5 months ago
- Better Data Splits for Machine Learning☆99Sep 30, 2025Updated 5 months ago
- ☆17Jul 17, 2025Updated 8 months ago
- ☆78Jan 11, 2025Updated last year
- Code for InstructBioMol, implementing the Nature Machine Intelligence paper "Advancing Biomolecular Understanding and Design Following Hu…☆31Aug 2, 2025Updated 7 months ago
- ChemBERTa-3 Repo☆47Jan 9, 2026Updated 2 months ago
- Transformer-based model for chemical reactions☆94Jan 14, 2026Updated 2 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆24Sep 20, 2023Updated 2 years ago
- Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through M…☆250Mar 5, 2026Updated 2 weeks ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆52Jun 23, 2025Updated 9 months ago
- Tools to train synthesis prediction models☆29Feb 11, 2026Updated last month
- Transformer in Chemical Language Model sometimes misunderstands chirality☆12Apr 19, 2024Updated last year
- Precise reaction atom-to-atom mapping with LocalMapper☆47Jan 27, 2026Updated last month
- Text-based modeling of materials.☆35Mar 12, 2026Updated last week
- ☆14Apr 16, 2024Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- The official source code for [2024 NeurIPS] "Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge"☆34Jun 23, 2025Updated 9 months ago
- [ICLR 2025] <MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses>☆51Nov 12, 2025Updated 4 months ago
- ☆19Feb 13, 2026Updated last month
- overview of datasets for ML in chemistry☆394Oct 22, 2025Updated 5 months ago
- Practical AI/ML for Computational Biology and Chemistry Workshop☆20Jun 20, 2022Updated 3 years ago
- ☆11Feb 29, 2024Updated 2 years ago
- RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Learning☆20Nov 22, 2025Updated 4 months ago
- Code and Data for the paper: Graph Sampling-based Meta-Learning for Molecular Property Prediction [IJCAI2023]☆19Jun 29, 2023Updated 2 years ago
- ☆16Sep 30, 2024Updated last year
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆30Apr 2, 2025Updated 11 months ago
- ☆34Jul 19, 2024Updated last year
- ☆21Apr 9, 2024Updated last year
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆27Jan 4, 2026Updated 2 months ago