Distributing reference energies for SMIRNOFF implementations

Related tags

Deep Learningopenff-reference
Overview

Warning: This code is currently experimental and under active development. Is it not yet suitable for distribution or use as reference implementation.

Molecule(s) Force field Periodic Box vectors (implied by file) Total Energy NonbondedForce Bonds Angles Proper Torsions Imroper Torsions
ethanol.sdf openff-2.0.0.offxml False None 25.423142 -16.935096 0.157594 37.847891 4.352753 0.00000
lig_15.sdf openff-2.0.0.offxml False None 567.824197 184.323608 17.630293 306.915921 58.917788 0.036587

Copyright

Copyright (c) 2021, Open Force Field Initiative

Owner
Open Force Field Initiative
An open source, open science, and open data approach to better force fields
Open Force Field Initiative
GitHub Repository
Lipschitz-constrained Unsupervised Skill Discovery

Lipschitz-constrained Unsupervised Skill Discovery This repository is the official implementation of Seohong Park, Jongwook Choi*, Jaekyeom Kim*, Hong

Seohong Park 17 Dec 18, 2022
Official PyTorch implementation of Data-free Knowledge Distillation for Object Detection, WACV 2021.

Introduction This repository is the official PyTorch implementation of Data-free Knowledge Distillation for Object Detection, WACV 2021. Data-free Kno

NVIDIA Research Projects 50 Jan 05, 2023
CoRe: Contrastive Recurrent State-Space Models

CoRe: Contrastive Recurrent State-Space Models This code implements the CoRe model and reproduces experimental results found in Robust Robotic Control

Apple 21 Aug 11, 2022
Code for ACL'2021 paper WARP 🌀 Word-level Adversarial ReProgramming

Code for ACL'2021 paper WARP 🌀 Word-level Adversarial ReProgramming. Outperforming `GPT-3` on SuperGLUE Few-Shot text classification.

YerevaNN 75 Nov 06, 2022
Recursive Bayesian Networks

Recursive Bayesian Networks This repository contains the code to reproduce the results from the NeurIPS 2021 paper Lieck R, Rohrmeier M (2021) Recursi

Robert Lieck 11 Oct 18, 2022
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
(AAAI2020)Grapy-ML: Graph Pyramid Mutual Learning for Cross-dataset Human Parsing

Grapy-ML: Graph Pyramid Mutual Learning for Cross-dataset Human Parsing This repository contains pytorch source code for AAAI2020 oral paper: Grapy-ML

54 Aug 04, 2022
[CVPR 2020] GAN Compression: Efficient Architectures for Interactive Conditional GANs

GAN Compression project | paper | videos | slides [NEW!] GAN Compression is accepted by T-PAMI! We released our T-PAMI version in the arXiv v4! [NEW!]

MIT HAN Lab 1k Jan 07, 2023
LeViT a Vision Transformer in ConvNet's Clothing for Faster Inference

LeViT: a Vision Transformer in ConvNet's Clothing for Faster Inference This repository contains PyTorch evaluation code, training code and pretrained

Facebook Research 504 Jan 02, 2023
OHLC Average Prediction of Apple Inc. Using LSTM Recurrent Neural Network

Stock Price Prediction of Apple Inc. Using Recurrent Neural Network OHLC Average Prediction of Apple Inc. Using LSTM Recurrent Neural Network Dataset:

Nouroz Rahman 410 Jan 05, 2023
XViT - Space-time Mixing Attention for Video Transformer

XViT - Space-time Mixing Attention for Video Transformer This is the official implementation of the XViT paper: @inproceedings{bulat2021space, title

Adrian Bulat 33 Dec 23, 2022
Implementation of paper "Graph Condensation for Graph Neural Networks"

GCond A PyTorch implementation of paper "Graph Condensation for Graph Neural Networks" Code will be released soon. Stay tuned :) Abstract We propose a

Wei Jin 66 Dec 04, 2022
CTC segmentation python package

CTC segmentation CTC segmentation can be used to find utterances alignments within large audio files. This repository contains the ctc-segmentation py

Ludwig Kürzinger 217 Jan 04, 2023
This repository contains the map content ontology used in narrative cartography

Narrative-cartography-ontology This repository contains the map content ontology used in narrative cartography, which is associated with a submission

Weiming Huang 0 Oct 31, 2021
Unofficial PyTorch implementation of Attention Free Transformer (AFT) layers by Apple Inc.

aft-pytorch Unofficial PyTorch implementation of Attention Free Transformer's layers by Zhai, et al. [abs, pdf] from Apple Inc. Installation You can i

Rishabh Anand 184 Dec 12, 2022
This project uses Template Matching technique for object detecting by detection of template image over base image.

Object Detection Project Using OpenCV This project uses Template Matching technique for object detecting by detection the template image over base ima

Pratham Bhatnagar 7 May 29, 2022
A crossplatform menu bar application using mpv as DLNA Media Renderer.

Macast Chinese README A menu bar application using mpv as DLNA Media Renderer. Install MacOS || Windows || Debian Download link: Macast release latest

4.4k Jan 01, 2023
Self-Supervised Learning with Data Augmentations Provably Isolates Content from Style

Self-Supervised Learning with Data Augmentations Provably Isolates Content from Style [NeurIPS 2021] Official code to reproduce the results and data p

Yash Sharma 27 Sep 19, 2022
Machine learning Bot detection technique, based on United States election dataset

Machine learning Bot detection technique, based on United States election dataset (2020). Current github repo provides implementation described in pap

Alexander Shevtsov 4 Nov 20, 2022
small collection of functions for neural networks

neurobiba other languages: RU small collection of functions for neural networks. very easy to use! Installation: pip install neurobiba See examples h

4 Aug 23, 2021