BenevolentAI / guacamol
Benchmarks for generative chemistry
☆436Updated last year
Alternatives and similar repositories for guacamol:
Users that are interested in guacamol are comparing it to the libraries listed below
- ☆350Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆723Updated 2 months ago
- ☆365Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆394Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆230Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆251Updated 4 months ago
- Graph neural networks for molecular design.☆367Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆323Updated 3 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆509Updated last year
- CReM: chemically reasonable mutations framework☆226Updated 2 weeks ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆436Updated last week
- A Euclidean diffusion model for structure-based drug design.☆398Updated 3 weeks ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆301Updated last week
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆231Updated 2 years ago
- Molecular Processing Made Easy.☆482Updated 9 months ago
- Explainer for black box models that predict molecule properties☆320Updated last week
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated last year
- ATOM3D: tasks on molecules in three dimensions☆306Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆327Updated 2 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆195Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆497Updated last month
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆173Updated 3 years ago
- a molecular descriptor calculator☆387Updated last year
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆263Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆229Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆223Updated 2 months ago
- ChEMBL database structure pipelines☆198Updated 6 months ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆163Updated 2 years ago