uw-cmg / MolePropLinks
☆13Updated last year
Alternatives and similar repositories for MoleProp
Users that are interested in MoleProp are comparing it to the libraries listed below
Sorting:
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 9 months ago
- ☆58Updated 2 years ago
- image-based generative model for inverse design of solid state materials☆41Updated 3 years ago
- Materials Design by Monte Carlo Tree Search☆35Updated 4 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated last month
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆13Updated last year
- ☆35Updated 3 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last month
- ☆35Updated 3 years ago
- tmQM dataset files☆62Updated 9 months ago
- Graph neural network potential with charge transfer☆37Updated 3 years ago
- ☆16Updated last year
- Predict materials properties using only the composition information!☆119Updated 2 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆17Updated last year
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- Generative deep learning model for inorganic materials☆19Updated 2 years ago
- A brain for self-driving laboratories☆45Updated 7 months ago
- Agent-based sequential learning software for materials discovery☆62Updated last year
- ☆35Updated 5 months ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆24Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago