PattanaikL / chiral_gnn
☆21Updated 2 years ago
Alternatives and similar repositories for chiral_gnn
Users that are interested in chiral_gnn are comparing it to the libraries listed below
Sorting:
- A simple molecule fragmentation method.☆34Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- ☆26Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆30Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- ☆17Updated 2 years ago
- ☆21Updated 4 years ago
- ☆14Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆17Updated 2 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- ☆24Updated last year
- ☆20Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Synthetic Bayesian Classification☆42Updated 4 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆29Updated 4 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆45Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 6 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago
- ☆27Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 weeks ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆25Updated last year
- ☆23Updated 11 months ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 5 months ago