deepchem / moleculenetLinks
Moleculenet.ai Datasets And Splits
☆103Updated 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)☆101Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆77Updated 6 years ago
- ☆67Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- ☆139Updated 4 years ago
- ☆161Updated 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
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆189Updated 4 years ago
- ☆96Updated 5 years ago
- Awesome De novo drugs design papers☆90Updated last year
- Collection of data sets of molecules for a validation of properties inference☆109Updated 7 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆54Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆124Updated 3 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 7 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆186Updated 3 years ago
- ☆170Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆193Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆159Updated 2 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 last year
- ☆92Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago