somous-jhzhao Goto Github PK

ai-roadmap

ApacheCN AI 路线图（知识树）

alchemical-playground

Tutorials, examples, and thoughts on alchemical free energy calculations

alchemy

Alchemical tools for OpenMM

alipy

ALiPy: Active Learning in Python is an active learning python toolbox, which allows users to conveniently evaluate, compare and analyze the performance of active learning methods.

alphafold

Open source code for AlphaFold.

ambermini

A stripped-down set of just antechamber, sqm, and tleap.

amundsen

Amundsen is a metadata driven application for improving the productivity of data analysts, data scientists and engineers when interacting with data.

ase-quantumespresso

ASE interface to Quantum Espresso

assaytools

Modeling and Bayesian analysis of fluorescence and absorbance assays.

attentive-neural-protein-structure-prediction

Prediction of protein tertiary structure via the “translation” of amino acid sequences into internal torsional angles.

automatic-equilibration-detection

Automatic detection of equilibrated regions of molecular simulations

autonomous-molecular-design

Sandbox for the development of active-learning algorithms for automated drug discovery.

awesome-graph-classification

A collection of important graph embedding, classification and representation learning papers with implementations.

bagel

Brilliantly Advanced General Electronic-structure Library

bayesian-forcefields

General Framework for Bayesian Parameterization of Force Fields

bayesian-free-energies

Repository to host our developmental bayesian free energy methods

bayesian-itc

Python tools for the analysis and modeling of isothermal titration calorimetry (ITC) experiments.

bayesian-machine-learning

Notebooks related to Bayesian methods for machine learning

bbar

Bayesian BAR notes

bert

TensorFlow code and pre-trained models for BERT

bottom-up-de-novo-design

brokenyank

YANK: GPU-accelerated calculation of ligand binding affinities

cadd-grc-2013

Computer Aided Drug Discovery (CADD) GRC 2013 - slides, references, and examples

cam

Constraint-based Atom-Atom Mapping

cast

Conformational Analysis and Search Tool

cellfree-expression

Tools for cell-free expression of proteins

cheminformatics

Facilitates searching, screening, and organizing large chemical databases

chinese_medical_nlp

中文医疗NLP领域 数据集，论文 ，知识图谱，语料，工具包

command-center

Home of the ChoderaLab status monitor

community

The OpenTrials Community Resources.