kanojikajino / ml4chem
「機械学習による分子最適化」のサポートページ
☆10Updated 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）☆12Updated 8 months ago
- Dashboard for LLM Drug Discovery Challenge.☆12Updated last year
- ☆35Updated last week
- Atomistic simulation hands on tutorial on Matlantis☆38Updated 3 months ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- ☆23Updated last month
- rule-based virtual polymer library generator☆31Updated last month
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- 分子動力学法ステップ・バイ・ステップ☆15Updated 5 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆10Updated 5 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆28Updated 7 months ago
- A Python package for data-mining the QM9 dataset☆14Updated 2 months ago
- ☆18Updated last year
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆40Updated 3 years ago
- ☆29Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆25Updated 6 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆36Updated 2 weeks ago
- An open-source effort towards accessible polymer data☆32Updated 4 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆23Updated 5 years ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆16Updated 10 months ago
- ☆13Updated 4 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆14Updated 10 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆17Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- ☆15Updated 3 years ago