hkaneko1985 / dcekitLinks
DCEKit (Data Chemical Engineering toolKit)
☆69Updated 9 months ago
Alternatives and similar repositories for dcekit
Users that are interested in dcekit are comparing it to the libraries listed below
Sorting:
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆16Updated last year
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆12Updated 11 months ago
- rule-based virtual polymer library generator☆41Updated 3 weeks ago
- Experimental design and Bayesian optimization library in Python/PyTorch☆52Updated last year
- XenonPy is a Python Software for Materials Informatics☆141Updated last year
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆193Updated 6 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆43Updated 6 years ago
- Experimental Design via Bayesian Optimization☆147Updated 3 years ago
- 分子動力学法ステップ・バイ・ステップ☆15Updated 5 years ago
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- ☆31Updated 3 weeks ago
- 「機械学習による分子最適化」のサポートページ☆12Updated last year
- ☆12Updated 11 months ago
- Atomistic simulation hands on tutorial on Matlantis☆50Updated this week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆24Updated 3 weeks ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated last year
- Optimising chemical reactions using machine learning☆133Updated 11 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆27Updated 11 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆20Updated 2 months ago
- Dashboard for LLM Drug Discovery Challenge.☆13Updated last year
- An open-source effort towards accessible polymer data☆36Updated 4 years ago
- ☆44Updated this week
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆65Updated 3 months ago
- Benchmarking human and machine learning performance.☆34Updated 5 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 11 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆64Updated last month
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago