molecularsets / mosesLinks
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
☆948Updated last year
Alternatives and similar repositories for moses
Users that are interested in moses are comparing it to the libraries listed below
Sorting:
- Benchmarks for generative chemistry☆492Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆541Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆822Updated 8 months ago
- ☆410Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Updated 4 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆367Updated 4 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆630Updated last year
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆543Updated 3 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆351Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆419Updated 3 years ago
- ☆365Updated 8 months ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆734Updated 2 years ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆721Updated last year
- Python package for graph neural networks in chemistry and biology☆787Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆485Updated last year
- A deep learning framework for molecular docking☆834Updated last month
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆534Updated 11 months ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,120Updated last year
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆284Updated 3 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,413Updated 8 months ago
- a molecular descriptor calculator☆455Updated last year
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆500Updated 8 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆667Updated this week
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆330Updated 5 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,558Updated last year
- Open Drug Discovery Toolkit☆459Updated 3 years ago
- Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different dom…☆729Updated 3 years ago
- Graph neural networks for molecular design.☆378Updated 2 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆955Updated this week
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆247Updated 3 years ago