Pinned Repositories
chemprop
Message Passing Neural Networks for Molecule Property Prediction
APE
APE - Automated Property Estimator
ARC
ARC - Automatic Rate Calculator
baseprop
Baseline models for molecular property prediction
ChemE1004
This repository contains some demo in Chem1004.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
Chemprop-demo
conf_solv
Flowise
Drag & drop UI to build your customized LLM flow
RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
shihchengli's Repositories
shihchengli/APE
APE - Automated Property Estimator
shihchengli/ARC
ARC - Automatic Rate Calculator
shihchengli/baseprop
Baseline models for molecular property prediction
shihchengli/ChemE1004
This repository contains some demo in Chem1004.
shihchengli/chemprop
Message Passing Neural Networks for Molecule Property Prediction
shihchengli/Chemprop-demo
shihchengli/conf_solv
shihchengli/Flowise
Drag & drop UI to build your customized LLM flow
shihchengli/gpt-ai-assistant
OpenAI + LINE + Vercel = GPT AI Assistant
shihchengli/it-cert-automation-practice
Google IT Automation with Python Professional Certificate - Practice files
shihchengli/pyGSM
Thermal and photochemical reaction path optimization and discovery
shihchengli/QM_descriptors_calculation
shihchengli/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
shihchengli/VASP-infrared-intensities
A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
shihchengli/pytorch-lightning
Pretrain, finetune and deploy AI models on multiple GPUs, TPUs with zero code changes.
shihchengli/qubo_ml
A ML model for formulating a QUBO matrix
shihchengli/RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.