elix-tech / kmolLinks
kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.
☆56Updated 7 months ago
Alternatives and similar repositories for kmol
Users that are interested in kmol are comparing it to the libraries listed below
Sorting:
- Dashboard for LLM Drug Discovery Challenge.☆13Updated 2 years ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆20Updated 3 months ago
- ☆40Updated 11 months ago
- PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis☆19Updated 6 months ago
- 分子動力学法ステップ・バイ・ステップ☆16Updated 6 years ago
- ☆26Updated last year
- Python for chemoinformatics☆230Updated 4 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆12Updated 5 months ago
- Neural network model for prediction of amino-acid sequence from a protein backbone structure☆25Updated 7 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆24Updated 5 months ago
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆19Updated last year
- material for cheminfo tutorial☆12Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆49Updated 2 years ago
- Refined and extended version of ChemTS☆114Updated last month
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- 「機械学習による分子最適化」のサポートページ☆12Updated last year
- ☆23Updated last week
- Japanese translation of "Deep learning for molecules and materials book"☆16Updated 3 years ago
- ☆17Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆12Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆12Updated 6 months ago
- Atom-in-SMILES tokenizer for SMILES strings.☆40Updated last year
- 「化学のためのPythonによるデータ解析・機械学習入門」サンプルプログラム☆60Updated 6 months ago
- ☆20Updated 6 months ago
- ☆10Updated 6 years ago
- ☆23Updated 4 years ago