kjappelbaum / gptchemView external linksLinks
☆258May 17, 2024Updated last year
Alternatives and similar repositories for gptchem
Users that are interested in gptchem are comparing it to the libraries listed below
Sorting:
- Language-interfaced fine-tuning for chemistry☆46Nov 30, 2023Updated 2 years ago
- ChemNLP project☆171Feb 9, 2026Updated last week
- overview of datasets for ML in chemistry☆384Oct 22, 2025Updated 3 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Oct 18, 2024Updated last year
- Explainer for black box models that predict molecule properties☆347May 8, 2025Updated 9 months ago
- Synthesis generative model☆48Apr 24, 2025Updated 9 months ago
- ☆95Dec 19, 2022Updated 3 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- [ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models☆292Oct 28, 2024Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆115Oct 31, 2023Updated 2 years ago
- ☆283Jan 16, 2025Updated last year
- ☆35Sep 18, 2025Updated 4 months ago
- ☆283Updated this week
- Refined and extended version of ChemTS☆120Aug 17, 2025Updated 5 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 2 years ago
- LLM for Drug Editing, ICLR 2024☆156May 28, 2024Updated last year
- Practical Cheminformatics Blog Posts☆67Updated this week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆199Aug 12, 2021Updated 4 years ago
- Multimodal aid for mining of chemical reactions from PDFs☆34Jun 25, 2025Updated 7 months ago
- Probing the limitations of multimodal language models for chemistry and materials research☆23Feb 1, 2026Updated 2 weeks ago
- Molecular Processing Made Easy.☆527Jun 10, 2024Updated last year
- Molecular bloom filter tool☆128Aug 19, 2025Updated 5 months ago
- ☆368May 24, 2025Updated 8 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Dec 1, 2024Updated last year
- molfeat - the hub for all your molecular featurizers☆221May 27, 2025Updated 8 months ago
- automated reaction profile generation☆197Jan 19, 2026Updated 3 weeks ago
- GEOM: Energy-annotated molecular conformations☆240Apr 24, 2022Updated 3 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆354Jul 27, 2025Updated 6 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆371Apr 17, 2024Updated last year
- ☆14Jul 5, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 5 months ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆158Nov 15, 2025Updated 3 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Feb 15, 2025Updated last year
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆485Jun 25, 2025Updated 7 months ago
- A Python package for calculating molecular features☆216Jan 9, 2026Updated last month
- Augmented Memory and Beam Enumeration implementation☆25Jun 9, 2024Updated last year
- A python package for chemical space visualization.☆150Dec 17, 2024Updated last year