Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

Overview

DQC: Differentiable Quantum Chemistry

Build Code coverage Docs

Differentiable quantum chemistry package. Currently only support differentiable density functional theory (DFT) and Hartree-Fock (HF) calculation.

Installation, tutorials, and documentations can be found at: https://dqc.readthedocs.io/

Applications

Here is a list of applications made easy by DQC. If you want your applications listed here, please contact us by opening an issue or make a pull request.

Applications Repo Paper
Learning xc functional from experimental data github Paper
Basis optimization github
Alchemical perturbation github

Citations

If you are using DQC for your publication, please kindly cite the following

@article{PhysRevLett.127.126403,
  title = {Learning the Exchange-Correlation Functional from Nature with Fully Differentiable Density Functional Theory},
  author = {Kasim, M. F. and Vinko, S. M.},
  journal = {Phys. Rev. Lett.},
  volume = {127},
  issue = {12},
  pages = {126403},
  numpages = {7},
  year = {2021},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.127.126403},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.127.126403}
}

If you want to read the paper in arxiv, you can find it here.

Implement Decoupled Neural Interfaces using Synthetic Gradients in Pytorch

disclaimer: this code is modified from pytorch-tutorial Image classification with synthetic gradient in Pytorch I implement the Decoupled Neural Inter

Andrew 114 Dec 22, 2022
TumorInsight is a Brain Tumor Detection and Classification model built using RESNET50 architecture.

A Brain Tumor Detection and Classification Model built using RESNET50 architecture. The model is also deployed as a web application using Flask framework.

Pranav Khurana 0 Aug 17, 2021
Code for "SRHEN: Stepwise-Refining Homography Estimation Network via Parsing Geometric Correspondences in Deep Latent Space"

SRHEN This is a better and simpler implementation for "SRHEN: Stepwise-Refining Homography Estimation Network via Parsing Geometric Correspondences in

1 Oct 28, 2022
Experiment about Deep Person Re-identification with EfficientNet-v2

We evaluated the baseline with Resnet50 and Efficienet-v2 without using pretrained models. Also Resnet50-IBN-A and Efficientnet-v2 using pretrained on ImageNet. We used two datasets: Market-1501 and

lan.nguyen2k 77 Jan 03, 2023
This repository accompanies the ACM TOIS paper "What can I cook with these ingredients?" - Understanding cooking-related information needs in conversational search

In this repository you find data that has been gathered when conducting in-situ experiments in a conversational cooking setting. These data include tr

6 Sep 22, 2022
验证码识别 深度学习 tensorflow 神经网络

captcha_tf2 验证码识别 深度学习 tensorflow 神经网络 使用卷积神经网络,对字符,数字类型验证码进行识别,tensorflow使用2.0以上 目前项目还在更新中,诸多bug,欢迎提出issue和PR, 希望和你一起共同完善项目。 实例demo 训练过程 优化器选择: Adam

5 Apr 28, 2022
Few-shot Relation Extraction via Bayesian Meta-learning on Relation Graphs

Few-shot Relation Extraction via Bayesian Meta-learning on Relation Graphs This is an implemetation of the paper Few-shot Relation Extraction via Baye

MilaGraph 36 Nov 22, 2022
GeneGAN: Learning Object Transfiguration and Attribute Subspace from Unpaired Data

GeneGAN: Learning Object Transfiguration and Attribute Subspace from Unpaired Data By Shuchang Zhou, Taihong Xiao, Yi Yang, Dieqiao Feng, Qinyao He, W

Taihong Xiao 141 Apr 16, 2021
Codes for the ICCV'21 paper "FREE: Feature Refinement for Generalized Zero-Shot Learning"

FREE This repository contains the reference code for the paper "FREE: Feature Refinement for Generalized Zero-Shot Learning". [arXiv][Paper] 1. Prepar

Shiming Chen 28 Jul 29, 2022
Linear Variational State Space Filters

Linear Variational State Space Filters To set up the environment, use the provided scripts in the docker/ folder to build and run the codebase inside

0 Dec 13, 2021
Easy-to-use,Modular and Extendible package of deep-learning based CTR models .

DeepCTR DeepCTR is a Easy-to-use,Modular and Extendible package of deep-learning based CTR models along with lots of core components layers which can

浅梦 6.6k Jan 08, 2023
EigenGAN Tensorflow, EigenGAN: Layer-Wise Eigen-Learning for GANs

Gender Bangs Body Side Pose (Yaw) Lighting Smile Face Shape Lipstick Color Painting Style Pose (Yaw) Pose (Pitch) Zoom & Rotate Flush & Eye Color Mout

Zhenliang He 321 Dec 01, 2022
Beyond imagenet attack (accepted by ICLR 2022) towards crafting adversarial examples for black-box domains.

Beyond ImageNet Attack: Towards Crafting Adversarial Examples for Black-box Domains (ICLR'2022) This is the Pytorch code for our paper Beyond ImageNet

Alibaba-AAIG 37 Nov 23, 2022
Data and codes for ACL 2021 paper: Towards Emotional Support Dialog Systems

Emotional-Support-Conversation Copyright © 2021 CoAI Group, Tsinghua University. All rights reserved. Data and codes are for academic research use onl

126 Dec 21, 2022
Research code for the paper "How Good is Your Tokenizer? On the Monolingual Performance of Multilingual Language Models"

Introduction This repository contains research code for the ACL 2021 paper "How Good is Your Tokenizer? On the Monolingual Performance of Multilingual

AdapterHub 20 Aug 04, 2022
A Python Package for Convex Regression and Frontier Estimation

pyStoNED pyStoNED is a Python package that provides functions for estimating multivariate convex regression, convex quantile regression, convex expect

Sheng Dai 17 Jan 08, 2023
[ICLR 2021, Spotlight] Large Scale Image Completion via Co-Modulated Generative Adversarial Networks

Large Scale Image Completion via Co-Modulated Generative Adversarial Networks, ICLR 2021 (Spotlight) Demo | Paper [NEW!] Time to play with our interac

Shengyu Zhao 373 Jan 02, 2023
[ICLR 2022] DAB-DETR: Dynamic Anchor Boxes are Better Queries for DETR

DAB-DETR This is the official pytorch implementation of our ICLR 2022 paper DAB-DETR. Authors: Shilong Liu, Feng Li, Hao Zhang, Xiao Yang, Xianbiao Qi

336 Dec 25, 2022
Residual Pathway Priors for Soft Equivariance Constraints

Residual Pathway Priors for Soft Equivariance Constraints This repo contains the implementation and the experiments for the paper Residual Pathway Pri

Marc Finzi 13 Oct 12, 2022
Random-Afg - Afghanistan Random Old Idz Cloner Tools

AFGHANISTAN RANDOM OLD IDZ CLONER TOOLS Install $ apt update $ apt upgrade $ apt

MAHADI HASAN AFRIDI 5 Jan 26, 2022