Group Equivariant Linear Maps

Code for performing adversarial attacks on atomistic systems using NN potentials

Must-read Papers on Physics-Informed Neural Networks.

A package for computing data-driven approximations to the Koopman operator.

Kolmogorov Arnold Networks

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…

Finds the committor function, the reactive current, and the transition rate for 2D problems using finite element method on mesh generated by P.-O. Persson's distmesh algorithm

PINN (Physics-Informed Neural Networks) on Navier-Stokes Equations

DGA with memory

Implementation of Denoising Diffusion Probabilistic Model in Pytorch

Utility functions that GPU-Optional Python Code

Simple finite element assemblers

A python package to locate poles and zeros of a meromorphic function with their multiplicities

A Julia Implementation of a Parallel in Time ODE Solver

Molecular simulation in Julia

Sparse Grid Discretization with the Discontinuous Galerkin Method for solving PDEs

Survey of the packages of the Julia ecosystem for solving partial differential equations

Grid-based approximation of partial differential equations in Julia

Mesh generation by the adaptive process

Conversion tool for molecular simulations

FEMBasis contains interpolation routines for finite element function spaces. Given ansatz and coordinates of domain, shape functions are calculated symbolically in a very general way to get efficie…

Variational Autoencoder for Dimensionality Reduction of Time-Series

Deep learning meets molecular dynamics.

DESRES trajectory of wild type HP-35 at 360K

Systematic force field optimization.

Maximum Likelihood estimation and Simulation for Stochastic Differential Equations (Diffusions)

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.