Reinforced dynamics

Physics-Informed Neural networks for Advanced modeling

Code accompanying manuscript "Functional Tensor Decompositions for Physics-Informed Neural Networks"

Julia implementation of the Kolmogorov-Arnold network with custom gradients for fast training.

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…

Neural Eikonal Solver: framework for modeling traveltimes via solving eikonal equation using neural networks

Solve forward and inverse problems related to partial differential equations using finite basis physics-informed neural networks (FBPINNs)

Collection of Tutorials on Machine Learning Interatomic Potentials

Uncertainty Toolbox: a Python toolbox for predictive uncertainty quantification, calibration, metrics, and visualization

Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble

A code to generate atomic structure with symmetry

Machine Learning Interatomic Potentials with the Atomic Cluster Expansion

Kolmogorov Arnold Networks

Bayesian inference with probabilistic programming.

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

APEX: Alloy Properties EXplorer using simulations

A tutorial for matrix computation in Julia Language

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Distributed High-Performance Symbolic Regression in Julia

LAMMPS Implementation of the anisotropic coarse-grained model for conjugated polymers

megaman: Manifold Learning for Millions of Points

Continuum model with relaxation for twisted bilayer graphene