licheng-xu-echo
AI for Chemistry.
Shanghai Academy of Artificial Intelligence for ScienceShanghai, China
Pinned Repositories
AHO
This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".
alphafold
Open source code for AlphaFold.
AutoTemplate
ChemOpt
debug
nothing interesting
delfta
Δ-QML for medicinal chemistry
RXNBarrier
This repository hosts a suite of scripts designed for comprehensive end-to-end reaction barrier calculations.
SPMS
A Molecular Stereostructure Descriptor based on Spherical Projection
SyntheticSpacePrediction
This is a repository for paper "Holistic Prediction of Synthetic Space by Implementing Transition State Knowledge in Machine Learning"
TCQC
This is the code repository for "The First World Science Intelligence Contest: Quantum Chemistry Track"
licheng-xu-echo's Repositories
licheng-xu-echo/SPMS
A Molecular Stereostructure Descriptor based on Spherical Projection
licheng-xu-echo/AHO
This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".
licheng-xu-echo/SyntheticSpacePrediction
This is a repository for paper "Holistic Prediction of Synthetic Space by Implementing Transition State Knowledge in Machine Learning"
licheng-xu-echo/RXNBarrier
This repository hosts a suite of scripts designed for comprehensive end-to-end reaction barrier calculations.
licheng-xu-echo/alphafold
Open source code for AlphaFold.
licheng-xu-echo/AutoTemplate
licheng-xu-echo/ChemOpt
licheng-xu-echo/debug
nothing interesting
licheng-xu-echo/delfta
Δ-QML for medicinal chemistry
licheng-xu-echo/magic-python
Python 黑魔法手册
licheng-xu-echo/NeuralForceField
Neural Network Force Field based on PyTorch
licheng-xu-echo/OpenNMT-py
Open Source Neural Machine Translation in PyTorch
licheng-xu-echo/RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
licheng-xu-echo/TCQC
This is the code repository for "The First World Science Intelligence Contest: Quantum Chemistry Track"
licheng-xu-echo/MolecularTransformer
licheng-xu-echo/ORDerly
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
licheng-xu-echo/SchNOrb
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions