Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.
☆18Jan 3, 2025Updated last year
Alternatives and similar repositories for dist-matrix
Users that are interested in dist-matrix are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Jun 24, 2025Updated 9 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- Principal Geodesic Analysis in the Wasserstein space☆10Jun 19, 2018Updated 7 years ago
- ☆11Jun 11, 2025Updated 9 months ago
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- ☆15Dec 18, 2023Updated 2 years ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 5 months ago
- Computing representations for atomistic machine learning☆79Mar 18, 2026Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- A small package used to visualize gradient descent of test functions.☆17Aug 1, 2022Updated 3 years ago
- [NeurIPS 2023] Implementation of "Improving Self-supervised Molecular Representation Learning using Persistent Homology"☆15Nov 16, 2023Updated 2 years ago
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated last year
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 9 months ago
- Ordered Preference Elicitation Strategies for Multi-Objective Decision Making using Gaussian Processes☆22Jul 25, 2018Updated 7 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆47Updated this week
- Robust NN MD simulator☆21Aug 3, 2023Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 18, 2025Updated 9 months ago
- Guarantees on the behavior of neural networks don't always have to come at the cost of performance.☆30Oct 12, 2022Updated 3 years ago
- The materials for the Spring Mathematics in Materials course at the UTK MSE☆50May 21, 2024Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- An extended variant of idock which was originally developed by @HongjianLi.☆10Mar 21, 2022Updated 4 years ago
- Posterior Refinement Improves Sample Efficiency in Bayesian Neural Networks☆10Oct 21, 2022Updated 3 years ago
- [NAACL(2019)] Generating Knowledge Graph Paths from Textual Definitions using Sequence-to-Sequence Models☆11Apr 27, 2022Updated 3 years ago
- Atomistic machine learning models you can use everywhere for everything☆37Updated this week
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Dec 10, 2024Updated last year
- Elucidate and visualise a compound's mechanism of action by combining structure-based target prediction with gene expression-based causal…☆13Feb 11, 2023Updated 3 years ago
- [WNGT(2019)] On the Importance of the Kullback-Leibler Divergence Term in Variational Autoencoders for Text Generation☆11Apr 27, 2022Updated 3 years ago
- Materials for Graph Models and Graph Networks☆11Jul 6, 2018Updated 7 years ago
- List of papers on robust Bayesian optimization☆17Dec 2, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- UnityModManager changed files for Pathfinder Wrath of the Righteous for MacOS☆14Jul 15, 2023Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- Compute neighbor lists for atomistic systems☆74Updated this week
- Repository for ICLR'23 Long-tailed Learning Requires Feature Learning☆10Feb 22, 2023Updated 3 years ago
- Calling R from Go and a better cli for the R console (WIP, nothing is working now)☆13Aug 19, 2020Updated 5 years ago
- This is the companion code for the paper Noisy-Input Entropy Search for Efficient Robust Bayesian Optimization by Lukas P. Fröhlich et al…☆11Nov 10, 2020Updated 5 years ago
- Versor: Stop Projecting, Start Rotating. GBN (Geometric Blade Network)☆59Updated this week