42 skills found · Page 1 of 2
pallada-92 / Dna 3d Engine3d engine implementation in DNA code!
SciML / Catalyst.jlChemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
rxn4chemistry / RxnfpReaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).
materialsproject / Reaction NetworkReaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).
DENG-MIT / CRNNChemical Reaction Neural Network
SUNCAT-Center / CatKitGeneral purpose tools for high-throughput catalysis
LopezGroup-ICIQ / CareAutomated 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 network simulation with microkinetic modelling.
molecule-one / MeganCode for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"
BuildACell / BioCRNpylerA modular compiler for biological chemical reaction networks
augustinas1 / MomentClosure.jlTools to generate and study moment equations for any chemical reaction network using various moment closure approximations
Armavica / RebopFast stochastic simulator for chemical reaction networks
SciML / SBMLToolkit.jlSBML differential equation and chemical reaction model (Gillespie simulations) for Julia's SciML ModelingToolkit
biocircuits / BioscrapeBioSCRAPE (Bio-circuit Stochastic Single-cell Reaction Analysis and Parameter Estimation)
seokhokang / Reaction Yield NnUncertainty-aware prediction of chemical reaction yields with graph neural networks
microsoft / Crn EngineTools for programming chemical reaction networks (CRN), DNA strand-displacement circuits (DSD) and genetically engineered circuits (GEC).
ROBACON / MobspyThe Meta-Species Oriented Biosystem Syntax in Python (MobsPy) was invented to facilitate the design of complex Chemical Reaction Networks
lcpp-org / CraneA MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems.
raim / SBML OdeSolvera C library for symbolic and numerical analysis of a system of ordinary differential equations (ODEs) derived from a chemical reaction network encoded in the Systems Biology Markup Language (SBML)
etonello / CrnpyA python library for the analysis of chemical reaction networks.
hjm9702 / Reaction Yield Pretrained GnnSource code for "Improving Chemical Reaction Yield Prediction Using Pre-Trained Graph Neural Networks"
