Stars
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
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
Continuum model with relaxation for twisted bilayer graphene