edgarsmdn / GNN_IACLinks
This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of infinite dilution activity coefficients"
☆13Updated 2 years ago
Alternatives and similar repositories for GNN_IAC
Users that are interested in GNN_IAC are comparing it to the libraries listed below
Sorting:
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆13Updated 3 years ago
- Gibbs-Helmholtz Graph Neural Network☆19Updated last year
- Graph-based machine learning for chemical property prediction☆32Updated 6 months ago
- PSA simulation code☆17Updated 2 years ago
- A Benchmark Implementation of COSMO-SAC☆67Updated 2 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 6 years ago
- ☆78Updated 3 months ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Course repository for 06-623☆13Updated 5 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆66Updated 3 months ago
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 10 months ago
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆18Updated last year
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 5 months ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- LVPP sigma-profile database + COSMO-SAC parametrizations☆64Updated 2 months ago
- ☆11Updated 5 months ago
- ☆18Updated last year
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆24Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- ☆21Updated last week
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 7 years ago
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year