deepchem / moleculenetLinks
Moleculenet.ai Datasets And Splits
☆105Updated 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
- ☆69Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- ☆143Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- Collection of data sets of molecules for a validation of properties inference☆113Updated 7 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 3 years ago
- ☆98Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆196Updated 9 months ago
- active learning for accelerated high-throughput virtual screening☆195Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆170Updated 3 years ago
- 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
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆158Updated last month
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆163Updated last year
- 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
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- Graph-based genetic algorithm☆91Updated 4 years ago
- Awesome De novo drugs design papers☆90Updated last year
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆215Updated 2 years ago