zavalab / MLLinks
☆95Updated 2 months ago
Alternatives and similar repositories for ML
Users that are interested in ML are comparing it to the libraries listed below
Sorting:
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 8 months ago
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- Experimental design and Bayesian optimization library in Python/PyTorch☆55Updated last year
- Better Data Splits for Machine Learning☆90Updated 2 months ago
- ☆43Updated last year
- ☆58Updated 2 years ago
- Experimental Design via Bayesian Optimization☆163Updated 3 years ago
- Course materials for "Applied AI for Materials Science and Engineering"☆68Updated 3 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆91Updated last year
- Optimising chemical reactions using machine learning☆136Updated last year
- These are the slides associated with the GNN tutorial at the APS March Meeting☆21Updated 2 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- Thermodynamically Explainable Representations of AI and other black-box Paradigms☆33Updated last year
- ☆27Updated 10 months ago
- The summer training course on the Bayesian Optimization☆27Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- A brain for self-driving laboratories☆45Updated 6 months ago
- ☆64Updated last year
- ☆14Updated 6 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- A Benchmark Implementation of COSMO-SAC☆71Updated 5 months ago
- ☆19Updated last year
- ☆12Updated 3 years ago
- The materials for the Spring Mathematics in Materials course at the UTK MSE☆49Updated last year
- Data and code for graph neural network accelerated molecular dynamics☆42Updated 3 years ago
- A tool to optimize real world problems☆114Updated last week
- A Python library for building atomic neural networks☆120Updated 2 months ago