General purpose tools for high-throughput catalysis

Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quantification-based DFT-trained graph neural network.

The Meta-Species Oriented Biosystem Syntax in Python (MobsPy) was invented to facilitate the design of complex Chemical Reaction Networks

This repo contains the code for the paper "Data-driven discovery of multiscale chemical reactions governed by the law of mass action"

Network analysis from a list of molecules

Benchmarking Surrogates for coupled ODE systems.

Reaction Pathway Database

Simulates Chemical Reaction System of Partial-Log-Linear Model

a SageMath package to work with sign vector conditions for chemical reaction networks

Some tools for performing Monte Carlo simulations of chemical reaction networks in my research