lanl / minervachemLinks
a python library for cheminformatics and machine learning
☆17Updated 7 months ago
Alternatives and similar repositories for minervachem
Users that are interested in minervachem are comparing it to the libraries listed below
Sorting:
- Better Data Splits for Machine Learning☆85Updated last month
- ☆41Updated last year
- Experimental design and Bayesian optimization library in Python/PyTorch☆53Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆66Updated last week
- Massively parallel hybrid particle-field molecular dynamics in Python.☆29Updated last year
- A brain for self-driving laboratories☆42Updated 3 months ago
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Course materials for "Applied AI for Materials Science and Engineering"☆65Updated 3 years ago
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆16Updated 3 years ago
- ☆14Updated 7 months ago
- A template for Python packages. Developed by the @quantum-accelerators☆62Updated 2 weeks ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- Repository of Quantum Datasets Publicly Available☆48Updated 2 months ago
- python library for atomistic machine learning☆85Updated last month
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆17Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- ☆31Updated last month
- Training Neural Network potentials through customizable routines in JAX.☆46Updated last month
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- Sparse Linear Regression Models☆19Updated this week
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated 3 weeks ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 5 months ago
- Mindless molecule generator in a Python package.☆38Updated 2 months ago
- ☆29Updated last year
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆70Updated 3 weeks ago