somous-jhzhao Goto Github PK

esp_dnn

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

ever

A combined computational and experimental strategy identifies mutations conferring resistance to drugs targeting the BCR-ABL fusion protein

examol

Strategies for sampling over chemical space

fitlog

fitlog是一款在深度学习训练中用于辅助用户记录日志和管理代码的工具

folding-atomata

3D simulation viewer for Folding@home

fragment-based-dgm

Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)

fragmenter

Fragment molecules for quantum mechanics torsion scans

gbff

Tools for Bayesian forcefield development

gbff-prototypes

Generalized Bayesian forcefield development.

gcncharge

Graph convolutional networks for partial atomic charges

genconformation

generate confromations by rotating a bond

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

geometric

Geometry optimization code that includes the TRIC coordinate system

geometry-deep-learning-for-drug-discovery-and-life-science

Geometry Deep Learning for Drug Discovery and Life Science

ggalt

:earth_americas: Extra Coordinate Systems, Geoms, Statistical Transformations & Scales for 'ggplot2'

gibbs

Gibbs sampling for expanded ensembles and replica exchange simulations

gitrepo

gpcr

General experimentation on MSMs with GPCRs

graph_2d_cnn

Code and data for the paper 'Classifying Graphs as Images with Convolutional Neural Networks'

graphinvent

Graph neural networks for molecular design.

graphsage

Representation learning on large graphs using stochastic graph convolutions.

graphtransformer

Graph Transformer Architecture. Source code for "A Generalization of Transformer Networks to Graphs", DLG-AAAI'21.

hela_builder

hsa-affinity

All Human Serum Albumin affinity measurements will be deposited here.

human-serum-albumin

Human serum albumin experiments and analysis

hx

Hydrogen exchange mass spec. - simulation comparison on Rosetta-designed miniproteins

imp

The Integrative Modeling Platform

importance-of-shadow-work

Investigating the error introduced by neglecting shadow work

integrator-benchmark

Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318

interventions

A Data Package which is a database of public and private sources of information on interventions related to clinical trials.