architdatar / ml_uncertaintyLinks
Get prediction intervals, confidence intervals, and parameter uncertainties for various machine learning models
☆19Updated 8 months ago
Alternatives and similar repositories for ml_uncertainty
Users that are interested in ml_uncertainty are comparing it to the libraries listed below
Sorting:
- dataset augmentation for atomistic machine learning☆21Updated last week
- ☆29Updated this week
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆45Updated last year
- ☆34Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆33Updated last week
- The architector python package - for 3D metal complex design. C22085☆71Updated 3 months ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆64Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆15Updated 3 weeks ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated 3 weeks ago
- Tutorial to learn basic features of atomate2☆14Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement☆28Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆39Updated last week
- graph2mat: Graph to matrix conversion☆18Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- ⚛ download and manipulate atomistic datasets☆47Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- ☆11Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- MACE_Osaka24 models☆21Updated 11 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- ☆22Updated last year
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆88Updated last week
- Create atomistic structures with ASE, rdkit and packmol☆17Updated this week