BenevolentAI / guacamolLinks
Benchmarks for generative chemistry
☆458Updated last year
Alternatives and similar repositories for guacamol
Users that are interested in guacamol are comparing it to the libraries listed below
Sorting:
- ☆355Updated 3 weeks ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆403Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆314Updated 3 weeks ago
- ☆378Updated 3 years ago
- Graph neural networks for molecular design.☆372Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆325Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 7 months ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆523Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆758Updated last month
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆500Updated last week
- Explainer for black box models that predict molecule properties☆333Updated last month
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆450Updated 7 months ago
- CReM: chemically reasonable mutations framework☆237Updated 3 weeks ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆269Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆240Updated 3 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆339Updated 2 years 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
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated this week
- Tutorials to learn how to work with the RDKit☆288Updated 2 years ago
- ChEMBL database structure pipelines☆207Updated 9 months ago
- molfeat - the hub for all your molecular featurizers☆210Updated 3 weeks ago
- ATOM3D: tasks on molecules in three dimensions☆310Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆140Updated last year
- Molecular Processing Made Easy.☆497Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- a molecular descriptor calculator☆411Updated last year
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆658Updated last year