deepchem / moleculenetLinks
Moleculenet.ai Datasets And Splits
☆104Updated 4 years ago
Alternatives and similar repositories for moleculenet
Users that are interested in moleculenet are comparing it to the libraries listed below
Sorting:
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- ☆68Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- ☆143Updated 4 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- 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
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 8 months ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆56Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- ☆170Updated 3 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆128Updated 3 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆194Updated last year
- ☆164Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- ☆93Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆159Updated 6 years ago
- ☆98Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- a novel DTA predition method using graph neural network☆76Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆161Updated 3 years ago