Stars
Visualization of the reaction networks from Chemoton, including networks, energies, molecular models and profiles, based in Bokeh
Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.
code for "Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching"
Message Passing Neural Networks for Molecule Property Prediction
Python code for mechanistic dataset generation
This repository uses GNNs and NNPs to speed up reaction mechanism searches
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Efficient 3D molecular generation with flow-matching and Semla
Python Suite for Advanced General Ensemble Simulations
Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the ne…
A toolkit for visualizations in materials informatics.
A Python software package for saddle point optimization and minimization of atomic systems.
pytorch implementation of dftd2 & dftd3 (not actively maintained)
A machine learning environment for atomic-scale modeling in surface science and catalysis.
A repository for implementing graph network models based on atomic structures.
The code used in the work “Inverse Design of Promising Alloys for Electrocatalytic CO2 Reduction via Generative Graph Neural Networks Combined with Bird Swarm Algorithm”
Geometric Latent Diffusion Models for 3D Molecule Generation
Official implementation of All Atom Diffusion Transformers (ICML 2025)
PyTorch implementation of FractalGen https://arxiv.org/abs/2502.17437