lamalab-org / pyepalLinks
Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
☆40Updated 4 months ago
Alternatives and similar repositories for pyepal
Users that are interested in pyepal are comparing it to the libraries listed below
Sorting:
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆17Updated last year
- ☆58Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- A brain for self-driving laboratories☆42Updated 2 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆63Updated last month
- hierachical automation of the natural sciences☆21Updated 5 months ago
- ☆32Updated 4 years ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆88Updated 8 months ago
- ☆10Updated 4 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated 11 months ago
- Materials Design by Monte Carlo Tree Search☆35Updated 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.☆37Updated last year
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆56Updated 2 weeks ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- ☆18Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆20Updated 2 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Quantum mechanical descriptor generation☆54Updated 4 years ago
- ☆31Updated 2 weeks ago
- rule-based virtual polymer library generator☆41Updated 2 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- Optimising chemical reactions using machine learning☆133Updated 11 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A Benchmark Implementation of COSMO-SAC☆65Updated last month
- ☆12Updated last year
- ☆26Updated 9 months ago