devalab / CIGINLinks
AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
☆36Updated 3 years ago
Alternatives and similar repositories for CIGIN
Users that are interested in CIGIN are comparing it to the libraries listed below
Sorting:
- ☆69Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- ☆26Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆52Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Molecular Structure Generation☆33Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆31Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆66Updated 3 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- Variational Autoencoder for Molecules☆32Updated 7 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆54Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- ☆21Updated 3 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Updated 4 years ago
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆68Updated 4 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 3 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 4 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Updated last year
- ☆45Updated 3 years ago