Yifan Shen's Projects
Project on aniline photodissociation
Useful extension and modification for Columbus7
Core ML tools contain supporting tools for Core ML model conversion, editing, and validation.
Command line argument parser & basic templates & operator overloads etc.
A critical geometry searcher
Global diabatization of ab initio wave functions by machine learning schemes
End-to-end solution for enabling on-device AI across mobile and edge devices for PyTorch models
Fortran nonlinear optimization library with C++ frontend
Mathematical & chemical routines e.g. nonlinear optimization etc. with c++ & python frontend
Surface hopping with diabatic potential energy matrix
Monte Carlo simulation package for canonical ensembles
Multi-centred semiclassical Moyal dynamics
Multi-dimensional DVR solver for cartesian coordinates.
Nonadiabatic vibrational spectrum simulation package
Numerically solve the time dependent schrodinger equation by discrete variable representation method
Tensors and Dynamic neural networks in Python with strong GPU acceleration
TorchBench is a collection of open source benchmarks used to evaluate PyTorch performance.
some random notes I took during learning pytorch
Surface generation package for bound system
Surface generation package based on libtorch
An Open Source Machine Learning Framework for Everyone
Collection of useful tools in my research like data visualization etc.
Chemistry kernel library based on LibTorch
PyTorch tutorials.
Vibronic spectrum simulation package