OpenDrugAI / AttentiveFPLinks
☆188Updated 2 years ago
Alternatives and similar repositories for AttentiveFP
Users that are interested in AttentiveFP are comparing it to the libraries listed below
Sorting:
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆165Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆272Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- ☆47Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- ☆164Updated 2 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆120Updated last year
- ☆64Updated 4 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆202Updated 10 months ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Updated 5 years ago
- ☆77Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆180Updated 2 years ago
- ☆171Updated 3 years ago
- rdkit总结与实践☆243Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆305Updated 2 years ago
- ☆58Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆208Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆247Updated 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.☆171Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 3 weeks ago
- ☆69Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label…☆151Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆137Updated 3 months ago
- Junctional Tree Variational Auto-encoder☆27Updated 5 years ago
- ☆134Updated 3 years ago
- MCMG_V1☆76Updated 3 years ago
- ☆86Updated 7 years ago