molecularsets / moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
☆870Updated 8 months ago
Alternatives and similar repositories for moses:
Users that are interested in moses are comparing it to the libraries listed below
- Benchmarks for generative chemistry☆433Updated last year
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆326Updated 2 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆612Updated 7 months ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆509Updated last year
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆521Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆718Updated last month
- Deep Reinforcement Learning for de-novo Drug Design☆353Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆322Updated 3 years ago
- ☆362Updated 2 years ago
- Python package for graph neural networks in chemistry and biology☆745Updated last year
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆437Updated 4 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆390Updated 2 years ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆631Updated 8 months ago
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- ☆349Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆496Updated 3 weeks ago
- a molecular descriptor calculator☆385Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆230Updated 2 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆263Updated 2 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆308Updated 4 years ago
- Open Drug Discovery Toolkit☆432Updated 2 years ago
- The official implementation of the Molecule Attention Transformer.☆243Updated 4 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆829Updated last month
- Graph neural networks for molecular design.☆366Updated 2 years ago
- A deep learning framework for molecular docking☆671Updated last week
- Official Python client for accessing ChEMBL API☆390Updated last month
- Descriptor computation(chemistry) and (optional) storage for machine learning☆251Updated 4 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆229Updated last year
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆695Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆301Updated 5 months ago