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3d-transformer

adanet

Fast and flexible AutoML with learning guarantees.

ai-expert-roadmap

Roadmap to becoming an Artificial Intelligence Expert in 2020

analyzetoolsformd

They are the analysis tools for MD simulation.

archr

ArchR : Analysis of Regulatory Chromatin in R (www.ArchRProject.com)

auto-sklearn

Automated Machine Learning with scikit-learn

awesome-diffusion-models

A collection of resources and papers on Diffusion Models

awesome-graph-transformer

Papers about graph transformers.

awesome-quantum-computing

A curated list of awesome quantum computing learning and developing resources.

awesome-quantum-software

Curated list of open-source quantum software projects.

awesome-sbdd

Papers about Structure-based Drug Design (SBDD)

biovec

ProtVec can be used in protein interaction predictions, structure prediction, and protein data visualization.

causal-inference

Materials Collection for Causal Inference

cgnet

learning coarse-grained force fields

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

cmc

[ECCV 2020] "Contrastive Multiview Coding", also contains implementations for MoCo and InstDis

coarse-graining-auto-encoders

colossalai

Colossal-AI: A Unified Deep Learning System for Big Model Era

compt

Code of our IJCAI2021 paper: "Learning Attributed Graph Representation with Communicative Message Passing Transformer"

cp2k_scripts

d2l-en

Interactive deep learning book with multi-framework code, math, and discussions. Adopted at 300 universities from 55 countries including Stanford, MIT, Harvard, and Cambridge.

d2l-zh

《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被全球175所大学采用教学。

ddim

Denoising Diffusion Implicit Models

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepmd-kit

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

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

deeptcr

Deep Learning Methods for Parsing T-Cell Receptor Sequencing (TCRSeq) Data

dl4moleculargraph

Literature of deep learning for graphs in Chemistry and Biology

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

dpgen

The deep potential generator