deepchem / moleculenetLinks
Moleculenet.ai Datasets And Splits
☆101Updated 4 years ago
Alternatives and similar repositories for moleculenet
Users that are interested in moleculenet are comparing it to the libraries listed below
Sorting:
- Baselines models for GuacaMol benchmarks☆140Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 10 months ago
- ☆67Updated 3 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆63Updated 5 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆120Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 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
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆182Updated 3 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated last year
- active learning for accelerated high-throughput virtual screening☆184Updated last year
- ☆135Updated 4 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆154Updated 8 months ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆163Updated last year
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆240Updated 3 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated 2 months ago
- ☆90Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆141Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago