Projects in Awesome Lists tagged with chemical-reactions
A curated list of projects in awesome lists tagged with chemical-reactions .
https://github.com/pallada-92/dna-3d-engine
3d engine implementation in DNA code!
3d 3d-engine biology chemical-kinetics chemical-reaction-networks chemical-reactions cube dna in-vitro molecular-biology molecular-programming piperine raymarching real-reactive-programming strand-displacement
Last synced: 16 Apr 2025
https://github.com/MolecularAI/aizynthfinder
A tool for retrosynthetic planning
astrazeneca chemical-reactions cheminformatics monte-carlo-tree-search neural-networks reaction-informatics
Last synced: 15 Mar 2025
https://github.com/sciml/catalyst.jl
Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
biology chemical-reactions differential-equations dsl gillespie-algorithm julia ode rate-laws reaction-network scientific-machine-learning sciml sde simulation systems-biology systems-biology-simulation
Last synced: 13 Apr 2025
https://github.com/SciML/Catalyst.jl
Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
biology chemical-reactions differential-equations dsl gillespie-algorithm julia ode rate-laws reaction-network scientific-machine-learning sciml sde simulation systems-biology systems-biology-simulation
Last synced: 30 Mar 2025
https://github.com/mjwen/bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
bond-dissociation-energy chemical-reactions graph-neural-networks reaction-fingerprints
Last synced: 11 Nov 2024
https://github.com/mjwen/rxnrep
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
chemical-reactions contrastive-learning graph-neural-networks reaction-classification reaction-fingerprints
Last synced: 11 Nov 2024
https://github.com/XFluids/XFluids
a unified cross-architecture heterogeneous CFD solver
cfd chemical-reactions combustion compressible-flows computational-fluid-dynamics finite-difference-schemes finite-volume-method gpu-computing heterogeneous-computing high-order-methods hpc mpi shock-capturing sycl xfluids
Last synced: 04 Apr 2025
https://github.com/pfnet-research/step-wise-chemical-synthesis-prediction
A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction
chainer chemical-reactions deep-learning graph-convolutional-networks graph-neural-networks python
Last synced: 13 Apr 2025
https://github.com/champsproject/chem_react_dyn
Book on Chemical Reactions and Dynamical Systems
chemical-reactions dynamical-systems phase-space-transport transition-state-theory
Last synced: 29 Nov 2024
https://github.com/theochem/gopt
Python library for optimizing molecular structures and determining chemical reaction pathways.
chemical-reactions geometry-optimization quantum-chemistry reaction-path
Last synced: 17 Nov 2024
https://github.com/sobakavosne/chemist-preprocessor
A mid-level abstraction layer (pre-processor) that leverages Neo4j's low-level driver.
bioinformatics chemical-reactions docker hasbolt haskell neo4j
Last synced: 27 Feb 2025
https://github.com/elonlit/monomer
An object-oriented cheminformatics library.
bioinformatics chemical-reactions cheminformatics chemistry quantum-mechanics stoichiometry
Last synced: 13 Mar 2025
https://github.com/sobakavosne/chemist-engine
Analytical engine API utilized Catalyst.jl and Rreaktoro
Last synced: 10 Mar 2025
https://github.com/kneth/mdreac
Molecular Dynamics simulation coupled with chemical reactions
c chemical-reactions fortran molecular-dynamics
Last synced: 19 Feb 2025
https://github.com/mikaelfangel/crn-plus-plus
👩🏻🔬 Implementation of the molecular programming language CRN++
biology chemical-reactions compiler crn crn-simulator interpreter molecular plotting programming-language simulator
Last synced: 11 Feb 2025
https://github.com/kalpanabaheti/water-quality-analysis
A balanced distribution of domain expertise (Chemical dependence and stoichiometry) and machine learning algorithms to derive the most accurate estimate of water quality over given time. Emphasis on algorithms that have been tweaked to bring about good results. Proof-driven and tested concept.
artificial-intelligence biostatistics chemical-reactions curve-fitting data-science djikstra machine-learning regression-algorithms
Last synced: 25 Feb 2025
https://github.com/prabhu1127/bords-portfolio
BORDS is an open-access reaction search engine that leverages Google's Open Reaction Database to provide ultra-fast, comprehensive access to millions of chemical reactions. Built with a modern cloud stack, it streamlines reaction data extraction, transformation, and indexing for researchers in chemistry and related fields.
chemical-reactions data-indexing elastic-search etl flask google-cloud open-access ord react reaction-search
Last synced: 07 Mar 2025
