ecrl / ecnetLinks
QSPR-based machine learning for fuel property prediction
☆19Updated last year
Alternatives and similar repositories for ecnet
Users that are interested in ecnet are comparing it to the libraries listed below
Sorting:
- The database of chemical parameters used with Reaction Mechanism Generator☆120Updated this week
- ARC - Automatic Rate Calculator☆48Updated this week
- A Benchmark Implementation of COSMO-SAC☆73Updated 7 months ago
- Statistical models to predict new materials☆14Updated 2 years ago
- A Python library for building atomic neural networks☆122Updated 2 weeks ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆82Updated 2 months ago
- Automated reaction pathway search for gas-phase molecules☆59Updated 2 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- ☆44Updated last month
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆45Updated 3 weeks ago
- python simulation interface for molecular modeling☆103Updated 3 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆39Updated last week
- ☆93Updated 3 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆70Updated 2 months ago
- ☆35Updated 6 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆171Updated 2 months ago
- ☆97Updated last week
- Graph-based machine learning for chemical property prediction☆33Updated 11 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 10 months ago
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆44Updated 2 weeks ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- A reinforcement learning library for material and molecule optimization☆32Updated last year
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated 2 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- Metropolis Monte Carlo particle simulations for statistical mechanics in Python and Cython. Simulates Lennard-Jones particles using a Mar…☆11Updated 10 years ago
- ☆30Updated 2 months ago
- ☆56Updated 3 months ago