kanojikajino / ml4chemLinks
「機械学習による分子最適化」のサポートページ
☆12Updated 2 years ago
Alternatives and similar repositories for ml4chem
Users that are interested in ml4chem are comparing it to the libraries listed below
Sorting:
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆24Updated last year
- Dashboard for LLM Drug Discovery Challenge.☆13Updated 2 years ago
- 分子動力学法ステップ・バイ・ステップ☆17Updated 6 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆17Updated last year
- Atomistic simulation hands on tutorial on Matlantis☆64Updated 5 months ago
- ☆46Updated last month
- A Python package for data-mining the QM9 dataset☆20Updated 10 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated 2 weeks ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- ☆17Updated last year
- rule-based virtual polymer library generator☆47Updated last month
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆14Updated last year
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Graph neural network potential with charge transfer☆37Updated 3 years ago
- An open-source effort towards accessible polymer data☆41Updated 5 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Updated 3 months ago
- ☆15Updated 4 years ago
- Tree Search Molecular Dynamics Simulation☆11Updated 6 years ago
- ☆17Updated 2 years ago
- DCEKit (Data Chemical Engineering toolKit)☆71Updated 5 months ago
- COMBO for Python 3☆34Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ☆55Updated 3 months ago
- ☆14Updated 7 months ago
- tmQM dataset files☆63Updated 10 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- ☆27Updated 3 weeks ago