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Molecular Modeling Lite: Lightweight molecular mechanics, geometry optimizations, and molecular dynamics code for teaching.
Python version of the amazing Reaction Mechanism Generator (RMG).
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
Deep Hidden Physics Models: Deep Learning of Nonlinear Partial Differential Equations
为 Eijhout 教授的Introduction to HPC提供中文翻译、 PPT和Lab。
A repository for ebooks， including C, C plus plus, Linux Kernel, Compiler, OS, Algorithm, Security, Database, Network, ML and DL
Interface to couple OpenFOAM and Cantera
RadonPy is a Python library to automate physical property calculations for polymer informatics.
DScribe is a python package for creating machine learning descriptors for atomistic systems.
A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)
Python 3 implementation of decision trees using the ID3 and C4.5 algorithms. ID3 uses Information Gain as the splitting criteria and C4.5 uses Gain Ratio
Python implementation of Decision trees using ID3 algorithm
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Perl tools for automating routine tasks encountered when running quantum chemistry computations.
Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling sa…
A Python implementation of global optimization with gaussian processes.
Bayesian optimization code for Bayesian-Optimization-Assisted Discovery of Stereoselective Aluminum Complexes for Ring-Opening Polymerization of Racemic Lactide.
A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.