Descriptors (isometry invariants) of crystals based on geometry.

A simple implementation of replica exchange MD simulations for OpenMM.

Learning Hamiltonian Flow Maps via Mean Flow Consistency for Large-Timestep Molecular Dynamics

[ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"

Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions"

Efficient 3D molecular generation with flow-matching and Semla

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

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

Simulation-based inference in PyTorch

Simulation-based inference benchmark

Implementation of a PyTorch Mutual Information Estimation Toolkit

Normalizing flows in PyTorch

Riemannian Adaptive Optimization Methods with pytorch optim

Graph Neural Network Library for PyTorch

code for "Riemannian Flow Matching on General Geometries".

Likelihood-free AMortized Posterior Estimation with PyTorch

Interactive visualization library build on top of Altair and Vega

Deep learning framework to train, deploy, and ship AI products Lightning fast.

DifferentialEquations.jl with PyTorch

Website

The Markdown Resume

Build a Jekyll blog in minutes, without touching the command line.

Create/Update your resume in markkdown, and easily convert to HTML or PDF

Make posters from Markdown files.