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.

MLSpace: Hassle-free machine learning & deep learning development

MLSpace: Hassle-free machine learning & deep learning development

abhishek thakur 293 Jan 03, 2023
Collect super-resolution related papers, data, repositories

Collect super-resolution related papers, data, repositories

WangChaofeng 1.7k Jan 03, 2023
A Shading-Guided Generative Implicit Model for Shape-Accurate 3D-Aware Image Synthesis

A Shading-Guided Generative Implicit Model for Shape-Accurate 3D-Aware Image Synthesis Project Page | Paper A Shading-Guided Generative Implicit Model

Xingang Pan 115 Dec 18, 2022
A hyperparameter optimization framework

Optuna: A hyperparameter optimization framework Website | Docs | Install Guide | Tutorial Optuna is an automatic hyperparameter optimization software

7.4k Jan 04, 2023
[SDM 2022] Towards Similarity-Aware Time-Series Classification

SimTSC This is the PyTorch implementation of SDM2022 paper Towards Similarity-Aware Time-Series Classification. We propose Similarity-Aware Time-Serie

Daochen Zha 49 Dec 27, 2022
Official implementation of the paper 'High-Resolution Photorealistic Image Translation in Real-Time: A Laplacian Pyramid Translation Network' in CVPR 2021

LPTN Paper | Supplementary Material | Poster High-Resolution Photorealistic Image Translation in Real-Time: A Laplacian Pyramid Translation Network Ji

372 Dec 26, 2022
Nightmare-Writeup - Writeup for the Nightmare CTF Challenge from 2022 DiceCTF

Nightmare: One Byte to ROP // Alternate Solution TLDR: One byte write, no leak.

1 Feb 17, 2022
hySLAM is a hybrid SLAM/SfM system designed for mapping

HySLAM Overview hySLAM is a hybrid SLAM/SfM system designed for mapping. The system is based on ORB-SLAM2 with some modifications and refactoring. Raú

Brian Hopkinson 15 Oct 10, 2022
Paper list of log-based anomaly detection

Paper list of log-based anomaly detection

Weibin Meng 411 Dec 05, 2022
When Does Pretraining Help? Assessing Self-Supervised Learning for Law and the CaseHOLD Dataset of 53,000+ Legal Holdings

When Does Pretraining Help? Assessing Self-Supervised Learning for Law and the CaseHOLD Dataset of 53,000+ Legal Holdings This is the repository for t

RegLab 39 Jan 07, 2023
Learning with Subset Stacking

Learning with Subset Stacking (LESS) LESS is a new supervised learning algorithm that is based on training many local estimators on subsets of a given

S. Ilker Birbil 19 Oct 04, 2022
Orange Chicken: Data-driven Model Generalizability in Crosslinguistic Low-resource Morphological Segmentation

Orange Chicken: Data-driven Model Generalizability in Crosslinguistic Low-resource Morphological Segmentation This repository contains code and data f

Zoey Liu 0 Jan 07, 2022
Real-time pose estimation accelerated with NVIDIA TensorRT

trt_pose Want to detect hand poses? Check out the new trt_pose_hand project for real-time hand pose and gesture recognition! trt_pose is aimed at enab

NVIDIA AI IOT 803 Jan 06, 2023
This is an official implementation of our CVPR 2021 paper "Bottom-Up Human Pose Estimation Via Disentangled Keypoint Regression" (https://arxiv.org/abs/2104.02300)

Bottom-Up Human Pose Estimation Via Disentangled Keypoint Regression Introduction In this paper, we are interested in the bottom-up paradigm of estima

HRNet 367 Dec 27, 2022
OpenDILab RL Kubernetes Custom Resource and Operator Lib

DI Orchestrator DI Orchestrator is designed to manage DI (Decision Intelligence) jobs using Kubernetes Custom Resource and Operator. Prerequisites A w

OpenDILab 205 Dec 29, 2022
PyTorch Implementation of Unsupervised Depth Completion with Calibrated Backprojection Layers (ORAL, ICCV 2021)

Unsupervised Depth Completion with Calibrated Backprojection Layers PyTorch implementation of Unsupervised Depth Completion with Calibrated Backprojec

80 Dec 13, 2022
Code and dataset for ACL2018 paper "Exploiting Document Knowledge for Aspect-level Sentiment Classification"

Aspect-level Sentiment Classification Code and dataset for ACL2018 [paper] ‘‘Exploiting Document Knowledge for Aspect-level Sentiment Classification’’

Ruidan He 146 Nov 29, 2022
Implementation for the IJCAI2021 work "Beyond the Spectrum: Detecting Deepfakes via Re-synthesis"

Beyond the Spectrum Implementation for the IJCAI2021 work "Beyond the Spectrum: Detecting Deepfakes via Re-synthesis" by Yang He, Ning Yu, Margret Keu

Yang He 27 Jan 07, 2023
WHENet: Real-time Fine-Grained Estimation for Wide Range Head Pose

WHENet: Real-time Fine-Grained Estimation for Wide Range Head Pose Yijun Zhou and James Gregson - BMVC2020 Abstract: We present an end-to-end head-pos

368 Dec 26, 2022
EMNLP 2020 - Summarizing Text on Any Aspects

Summarizing Text on Any Aspects This repo contains preliminary code of the following paper: Summarizing Text on Any Aspects: A Knowledge-Informed Weak

Bowen Tan 35 Nov 14, 2022