GT4SD / gt4sd-coreLinks
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
☆355Updated 4 months ago
Alternatives and similar repositories for gt4sd-core
Users that are interested in gt4sd-core are comparing it to the libraries listed below
Sorting:
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆303Updated last year
- Explainer for black box models that predict molecule properties☆333Updated 2 months ago
- ChemNLP project☆161Updated this week
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆168Updated 2 years ago
- Graph neural networks for molecular design.☆372Updated 2 years ago
- ☆136Updated 4 years ago
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆260Updated 2 weeks ago
- Python wrapper for the IBM RXN for Chemistry API☆206Updated last year
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆458Updated 8 months ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆202Updated 2 years ago
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆230Updated 2 weeks ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆168Updated 2 years ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆96Updated last year
- Molecular Processing Made Easy.☆505Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆317Updated last month
- ☆123Updated last year
- ☆161Updated last year
- Repository for MolFormer☆324Updated 2 months ago
- Benchmarks for generative chemistry☆462Updated last year
- ATOM3D: tasks on molecules in three dimensions☆311Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆340Updated 2 years ago
- Graphium: Scaling molecular GNNs to infinity.☆230Updated 2 months ago
- Awesome papers related to generative molecular modeling and design.☆327Updated 6 months ago
- molfeat - the hub for all your molecular featurizers☆215Updated last month
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆179Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆511Updated 4 months ago
- active learning for accelerated high-throughput virtual screening☆185Updated last year
- Facilitates searching, screening, and organizing large chemical databases☆166Updated last year
- The official implementation of the Molecule Attention Transformer.☆247Updated 5 years ago