Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".

Parametric differentiable curves with PyTorch for continuous embeddings, shape-restricted models, or KANs

MatInvent: Accelerating inverse materials design using generative diffusion models with reinforcement learning

Deep Batch Active Learning for Regression

Benchmark for efficiency in memory and time of different KAN implementations.

A comprehensive collection of KAN(Kolmogorov-Arnold Network)-related resources, including libraries, projects, tutorials, papers, and more, for researchers and developers in the Kolmogorov-Arnold N…

FastKAN: Very Fast Implementation of Kolmogorov-Arnold Networks (KAN)

Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside …

SO3krates and Universal Pairwise Force Field for Molecular Simulation

NequIP is a code for building E(3)-equivariant interatomic potentials

Curated coding interview preparation materials for busy software engineers

Sample-efficient Generative Molecular Design using Memory Manipulation

Train, fine-tune, and manipulate machine learning models for atomistic systems

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

data and code for "Probing the effects of broken symmetries in machine learning"

ORB forcefield models from Orbital Materials

graph2mat: Graph to matrix conversion

Library for generation of russian names

Compute neighbor lists for atomistic systems

Lazy Predict help build a lot of basic models without much code and helps understand which models works better without any parameter tuning

List of Geometric GNNs for 3D atomic systems

Point Edge Transformer

Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO

Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)

Python Implementation for Coulomb interactions

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

Advanced configs for python

Self-describing sparse tensor data format for atomistic machine learning and beyond