elix-tech / kmol
kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.
☆44Updated 3 weeks ago
Alternatives and similar repositories for kmol:
Users that are interested in kmol are comparing it to the libraries listed below
- Python for chemoinformatics☆226Updated 3 years ago
- Dashboard for LLM Drug Discovery Challenge.☆13Updated 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☆54Updated last week
- Japanese translation of "Deep learning for molecules and materials book"☆16Updated 2 years ago
- 「機械学習による分子最適化」のサポートページ☆10Updated last year
- MMGX: Multiple Molecular Graph eXplainable Discovery☆16Updated 11 months ago
- 分子動力学法ステップ・バイ・ステップ☆15Updated 5 years ago
- ☆33Updated 4 months ago
- A graph-based deep learning framework for life science☆121Updated last year
- 『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）☆13Updated 9 months ago
- Refined and extended version of ChemTS☆95Updated last month
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 3 years ago
- ☆19Updated last year
- PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis☆17Updated last month
- Alchemical mutation scoring map☆9Updated 10 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- material for cheminfo tutorial☆11Updated last year
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆49Updated 4 years ago
- XenonPy is a Python Software for Materials Informatics☆140Updated 8 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆23Updated 5 years ago
- DCEKit (Data Chemical Engineering toolKit)☆63Updated 5 months ago
- Neural network model for prediction of amino-acid sequence from a protein backbone structure☆24Updated 2 weeks ago
- Quantum deep field for molecule☆213Updated 4 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆12Updated 6 months ago
- docker-compose + JupyterNotebook + RDKit database cartridge + PostgreSQL☆9Updated 6 years ago
- ☆10Updated 5 years ago
- ☆45Updated 2 years ago
- ☆13Updated last month
- Molecular filtering for drug discovery.☆54Updated 2 months ago