molecularsets / moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
☆881Updated 9 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☆444Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆513Updated 2 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆615Updated 8 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆735Updated 3 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆331Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆322Updated 3 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆356Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆397Updated 2 years ago
- ☆369Updated 3 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆523Updated 2 years ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆649Updated 10 months ago
- ☆350Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆233Updated 2 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆264Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆445Updated 5 months ago
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- Python package for graph neural networks in chemistry and biology☆750Updated last year
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆314Updated 4 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆849Updated 3 weeks ago
- a molecular descriptor calculator☆397Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆254Updated 5 months ago
- Graph neural networks for molecular design.☆369Updated 2 years ago
- A deep learning framework for molecular docking☆699Updated last month
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆231Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆505Updated 2 months ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆703Updated last year
- Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different dom…☆689Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆306Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆465Updated 3 weeks ago
- Official Python client for accessing ChEMBL API☆398Updated 2 months ago