kjappelbaum / gptchem
☆249Updated 10 months ago
Alternatives and similar repositories for gptchem:
Users that are interested in gptchem are comparing it to the libraries listed below
- Python wrapper for the IBM RXN for Chemistry API☆188Updated 10 months ago
- EPFL CH-457 "AI for chemistry"☆173Updated last week
- ☆228Updated 2 months ago
- An object-aware diffusion model for generating chemical reactions☆122Updated 10 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆89Updated 8 months ago
- ChemNLP project☆159Updated last week
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆117Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆174Updated 3 years ago
- Transformer-based model for chemical reactions☆74Updated 3 months ago
- overview of datasets for ML in chemistry☆309Updated 8 months ago
- ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data☆74Updated 7 months ago
- Matbench: Benchmarks for materials science property prediction☆148Updated 7 months ago
- ☆233Updated 7 months ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆99Updated 2 months ago
- ☆141Updated last year
- Training neural network potentials☆390Updated this week
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆84Updated 9 months ago
- Scoring of shape and ESP similarity with RDKit☆212Updated 2 weeks ago
- Software package for computer aided synthesis planning☆223Updated last year
- CReM: chemically reasonable mutations framework☆226Updated last week
- Predict and Inverse design for metal-organic framework with large-language models (llms)☆77Updated 3 weeks ago
- GEOM: Energy-annotated molecular conformations☆218Updated 2 years ago
- ☆67Updated 8 months ago
- Official data repository for the Open Reaction Database☆265Updated last month
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆303Updated 2 weeks ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆59Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆119Updated 9 months ago
- A benchmark dataset for polymer informatics.☆59Updated 3 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆153Updated 3 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆445Updated 3 weeks ago