lanl / minervachemLinks
a python library for cheminformatics and machine learning
☆17Updated 9 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☆90Updated last month
- ☆41Updated last year
- Python-based library for working with computational chemistry files☆21Updated last week
- Experimental design and Bayesian optimization library in Python/PyTorch☆55Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- The architector python package - for 3D metal complex design. C22085☆71Updated 2 months ago
- Course materials for "Applied AI for Materials Science and Engineering"☆67Updated 3 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Molecular Visualization powered by Plotly☆18Updated 3 years ago
- A brain for self-driving laboratories☆43Updated 5 months ago
- A template for Python packages. Developed by the @quantum-accelerators☆63Updated this week
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Design space subset estimation using Bayesian algorithm execution with sklearn GP models☆25Updated last year
- Massively parallel hybrid particle-field molecular dynamics in Python.☆29Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆73Updated 6 months ago
- ☆19Updated last year
- A tool to optimize real world problems☆110Updated last month
- Gibbs-Helmholtz Graph Neural Network☆19Updated 2 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 7 months ago
- An ecosystem for digital reticular chemistry☆51Updated last year
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆19Updated 2 weeks ago
- Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-c…☆77Updated 4 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆88Updated last week
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆85Updated 5 months ago
- Bayesian optimization for chemistry☆18Updated last year
- The materials for the Spring Mathematics in Materials course at the UTK MSE☆49Updated last year