GT4SD / gt4sd-coreLinks
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
☆367Updated 2 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:
- ChemNLP project☆165Updated last week
- Explainer for black box models that predict molecule properties☆343Updated 6 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆313Updated last year
- Graph neural networks for molecular design.☆378Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆335Updated 4 months ago
- ☆143Updated 4 years ago
- Facilitates searching, screening, and organizing large chemical databases☆169Updated last year
- ☆165Updated last year
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆299Updated last month
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆475Updated last year
- Molecular Processing Made Easy.☆518Updated last year
- Repository for MolFormer☆362Updated 2 months ago
- ATOM3D: tasks on molecules in three dimensions☆315Updated 2 years ago
- Graphium: Scaling molecular GNNs to infinity.☆237Updated 6 months ago
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆174Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆194Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆341Updated 4 months ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- overview of datasets for ML in chemistry☆367Updated last month
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆220Updated 6 months ago
- ☆124Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆365Updated last year
- Training neural network potentials☆448Updated 2 months ago
- Benchmarks for generative chemistry☆488Updated last year
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆348Updated 2 years ago
- Collection of data sets of molecules for a validation of properties inference☆113Updated 7 years ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆169Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆476Updated 5 months ago
- [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation☆97Updated 2 years ago
- ☆93Updated last year