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"
☆12Updated last year
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
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 9 months ago
- ☆11Updated last year
- ☆18Updated 10 months ago
- rule-based virtual polymer library generator☆36Updated this week
- Gibbs-Helmholtz Graph Neural Network☆17Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆11Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 11 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 11 months ago
- ☆14Updated 3 weeks ago
- ☆19Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆68Updated last week
- ☆10Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆29Updated 10 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated last month
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 8 months ago
- ☆15Updated 2 weeks ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆23Updated 3 months ago
- A brain for self-driving laboratories☆38Updated 2 weeks ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year