kanojikajino / ml4chem
「機械学習による分子最適化」のサポートページ
☆11Updated last year
Alternatives and similar repositories for ml4chem:
Users that are interested in ml4chem are comparing it to the libraries listed below
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆13Updated 10 months ago
- Dashboard for LLM Drug Discovery Challenge.☆13Updated last year
- ☆23Updated 3 months ago
- 分子動力学法ステップ・バイ・ステップ☆15Updated 5 years ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- Atomistic simulation hands on tutorial on Matlantis☆43Updated 5 months ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- ☆36Updated last week
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- rule-based virtual polymer library generator☆36Updated 3 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆27Updated 8 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆12Updated 6 months ago
- 分子シミュレーションの理論や関連するトピックをまとめたノート☆24Updated last year
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- An open-source effort towards accessible polymer data☆33Updated 4 years ago
- ☆29Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆14Updated last year
- ☆15Updated 3 years ago
- A Python package for data-mining the QM9 dataset☆16Updated last month
- Synthetic Bayesian Classification☆41Updated 4 years ago
- ☆12Updated 7 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- ☆19Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.☆45Updated last month
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆12Updated 7 months ago
- ☆11Updated 6 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago