[COLING 2025]A curated paper list about LLMs for chemistry
☆158Mar 20, 2026Updated 6 months ago
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:
- [Cell Reports Physical Science] Open-sourced dialogue foundation model for Chemistry and molecule science☆110May 6, 2025Updated last year
- How good are LLMs at chemistry?☆147Jan 26, 2026Updated 8 months ago
- Official Code for What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks (In NeurIPS 2023)☆176Jul 26, 2024Updated 2 years ago
- ☆20Jul 17, 2025Updated last year
- [KDD 2026] Chem-R: Learning to Reason as a Chemist☆32Oct 19, 2025Updated 11 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR, IR and MS.☆36Aug 26, 2026Updated last month
- [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation☆21Jan 2, 2026Updated 9 months ago
- Pre-trained Language Model for Scientific Text☆46Feb 22, 2024Updated 2 years ago
- The official repo for the paper "RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Lear…☆23Aug 25, 2026Updated last month
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆33Apr 21, 2024Updated 2 years ago
- ☆16Apr 16, 2024Updated 2 years ago
- Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality …☆116Jun 9, 2025Updated last year
- ☆11Apr 17, 2025Updated last year
- ☆298Jan 16, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Predictive Chemistry Augmented with Text Retrieval☆27Feb 20, 2024Updated 2 years ago
- Text-based modeling of materials.☆39Aug 14, 2026Updated 2 months ago
- ☆24Nov 24, 2024Updated last year
- A scientific reasoning model, dataset, and reward functions for chemistry.☆168Oct 26, 2025Updated 11 months ago
- [JCIM'25] AccFG: Functional Group Extraction and Molecular Structure Comparison☆31Jul 30, 2026Updated 2 months ago
- Deterministic classification, naming, and analysis of chemical reactions☆57Aug 10, 2026Updated 2 months ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆35Sep 30, 2025Updated last year
- Multiple Optimized Specialists for AI-Driven Chemical Predictions☆114Feb 3, 2026Updated 8 months ago
- The official repository for "Multi-channel learning for integrating structural hierarchies into context-dependent molecular representatio…☆15Feb 25, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through M…☆262Mar 5, 2026Updated 7 months ago
- ☆93Updated this week
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated last year
- overview of datasets for ML in chemistry☆426Sep 1, 2026Updated last month
- ☆90Jan 11, 2025Updated last year
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆58Jun 23, 2025Updated last year
- Package for Retrosynthetic Planning☆212Updated this week
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆501Oct 27, 2024Updated last year
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆23Jan 28, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆30Aug 16, 2026Updated last month
- ☆394Jul 28, 2026Updated 2 months ago
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 8 months ago
- [ICLR 2026] LLEMA: Evolutionary Search with LLMs for Multi-Objective Materials Discovery☆17May 10, 2026Updated 5 months ago
- [ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models☆295Oct 28, 2024Updated last year
- Active learning applied to Pd-catalyzed C-N couplings.☆14Feb 21, 2025Updated last year
- Finding organic reaction mechanism with reaction and mechanistic templates☆11Feb 8, 2026Updated 8 months ago