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 last year
- Principal Geodesic Analysis in the Wasserstein space☆10Jun 19, 2018Updated 8 years ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆46Aug 20, 2024Updated last year
- ☆11Jun 8, 2026Updated last month
- An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)☆10Dec 17, 2022Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- ☆15Dec 18, 2023Updated 2 years ago
- Morgan A. Schmitz., Matthieu Heitz, Nicolas Bonneel, Fred Ngole, David Coeurjolly, Marco Cuturi, Gabriel Peyré, and Jean-Luc Starck. "Was…☆20Oct 18, 2019Updated 6 years ago
- Code for the NeurIPS 2020 paper: "Federated Bayesian Optimization via Thompson Sampling"☆26Nov 6, 2020Updated 5 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- Computing representations for atomistic machine learning☆82Jul 22, 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
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 9 months ago
- 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
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated 2 years ago
- A Benchmark for Extracting Experiments from Scientific Literature | ICML'26 AI4Science!☆17Jul 22, 2026Updated last week
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago
- Ordered Preference Elicitation Strategies for Multi-Objective Decision Making using Gaussian Processes☆23Jul 25, 2018Updated 8 years ago
- Predict materials properties using only the composition information!☆18Jun 4, 2025Updated last year
- Guarantees on the behavior of neural networks don't always have to come at the cost of performance.☆30Oct 12, 2022Updated 3 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆38Dec 10, 2024Updated last year
- Posterior Refinement Improves Sample Efficiency in Bayesian Neural Networks☆11Oct 21, 2022Updated 3 years ago
- Robust NN MD simulator☆21Aug 3, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- [NAACL(2019)] Generating Knowledge Graph Paths from Textual Definitions using Sequence-to-Sequence Models☆11Apr 27, 2022Updated 4 years ago
- The materials for the Spring Mathematics in Materials course at the UTK MSE☆49May 21, 2024Updated 2 years ago
- [WNGT(2019)] On the Importance of the Kullback-Leibler Divergence Term in Variational Autoencoders for Text Generation☆11Apr 27, 2022Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- Docs, notes and resources that don't fit elsewhere.☆13May 23, 2023Updated 3 years ago
- Materials for Graph Models and Graph Networks☆11Jul 6, 2018Updated 8 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- 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
- A small package used to visualize gradient descent of test functions.☆19Aug 1, 2022Updated 3 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…☆10Nov 10, 2020Updated 5 years ago
- Exploring how to to deal with uncertain inputs with gaussian process regression models.☆27Apr 16, 2021Updated 5 years ago
- Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-c…☆85Nov 24, 2025Updated 8 months ago