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2022_ve_cpu

Wiki repository for 2022 iDEC Team: VE_CPU

chatgpt-web

ChatGPT web interface using the OpenAI API

consistency_models

Official repo for consistency models.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dig

A library for graph deep learning research

gamd-openmm

Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/

gromacs_2022_gpu_win

A modifed 2022 gpu gromacs version which can be run under windows version

idec2022-workshop-of-ve_cpu

keithtab

Personal custom

keithtab.github.io

own website

latent-gan

An implementation of the Latent Gan as discribed in the publication [cite]

manubot

Python utilities for Manubot: Manuscripts, open and automated

mnp_optimization

the optimization of the enzyme Mnp

molclus_bak

bak

molev

A repo for Molecular Evolution and DTI prediction

multiwfn_for_mac

my_own_manubot

presite

a protein descriptor for site prediction

psiresp

RESP with inter- and intra-molecular constraints in Psi4.

py_amd

this is a repo for accelerated molecular dynamic simulation with python interface

py_xdh

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

rfdiffusion

Code for running RFdiffusion

script-for-qmmm-simulation

Create a bridge between gromacs and cp2k for QMMM simulation

timelinejs

TimelineJS: A Storytelling Timeline built in JavaScript.

transformer-cnn

Transformer CNN for QSAR/QSPR modelling

transformercpi

TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524

vasp-scripts-list

whole_docking

A project which is under engineering

xgraphboost