usccolumbia / materialsUQ
Uncertainty Quantification for Materials Property Prediction: a Benchmark Study
☆14Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for materialsUQ
- ☆10Updated 4 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated last year
- ☆9Updated 7 months ago
- Golem: an algorithm for robust experiment and process optimization☆16Updated 3 years ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆12Updated 3 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Updated 11 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 2 weeks ago
- Robust NN MD simulator☆19Updated last year
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆16Updated 8 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆32Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆24Updated last year
- ☆31Updated 4 years ago
- ☆10Updated 2 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆22Updated 2 years ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆14Updated 2 years ago
- ☆20Updated last week
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Updated last year
- Alchemical machine learning interatomic potentials☆12Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 7 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆15Updated 2 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 2 weeks ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆17Updated 2 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last month
- scalable multi-fidelity machine learning☆9Updated 3 years ago
- An overview over chemical datasets and where to find them☆17Updated last year
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Updated last year
- A repo to finetune NNIPs by training on observables☆12Updated 7 months ago
- ☆19Updated 3 months ago
- Bayesian optimization for chemistry☆14Updated 7 months ago
- Training and evaluating machine learning models for atomistic systems.☆16Updated this week