pschwllr / MolecularTransformer
☆372Updated 3 years ago
Alternatives and similar repositories for MolecularTransformer:
Users that are interested in MolecularTransformer are comparing it to the libraries listed below
- Benchmarks for generative chemistry☆446Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆307Updated last month
- ☆351Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆234Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆234Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆176Updated 3 years ago
- Python wrapper for the IBM RXN for Chemistry API☆195Updated 11 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆398Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆138Updated last year
- The official implementation of the Molecule Attention Transformer.☆245Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆256Updated 6 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆322Updated 3 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆333Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆231Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆182Updated 10 months ago
- CReM: chemically reasonable mutations framework☆231Updated last month
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆196Updated 2 years ago
- Graph neural networks for molecular design.☆370Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆307Updated 2 years ago
- Converts an xyz file to an RDKit mol object☆267Updated 3 months ago
- ☆135Updated 3 years ago
- Template-free prediction of organic reaction outcomes☆153Updated 5 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆359Updated 3 years ago
- Software package for computer aided synthesis planning☆227Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆231Updated 3 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆260Updated last year
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆264Updated 2 years ago
- ☆240Updated last month
- GEOM: Energy-annotated molecular conformations☆221Updated 3 years ago