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
Vehicle direction identification consists of three module detection , tracking and direction recognization.

Vehicle-direction-identification Vehicle direction identification consists of three module detection , tracking and direction recognization. Algorithm

5 Nov 15, 2022
In this project, we create and implement a deep learning library from scratch.

ARA In this project, we create and implement a deep learning library from scratch. Table of Contents Deep Leaning Library Table of Contents About The

22 Aug 23, 2022
Source code for Fathony, Sahu, Willmott, & Kolter, "Multiplicative Filter Networks", ICLR 2021.

Multiplicative Filter Networks This repository contains a PyTorch MFN implementation and code to perform & reproduce experiments from the ICLR 2021 pa

Bosch Research 66 Jan 04, 2023
Complementary Patch for Weakly Supervised Semantic Segmentation, ICCV21 (poster)

CPN (ICCV2021) This is an implementation of Complementary Patch for Weakly Supervised Semantic Segmentation, which is accepted by ICCV2021 poster. Thi

Ferenas 20 Dec 12, 2022
Jarvis Project is a basic virtual assistant that uses TensorFlow for learning.

Jarvis_proyect Jarvis Project is a basic virtual assistant that uses TensorFlow for learning. Latest version 0.1 Features: Good morning protocol Tell

Anze Kovac 3 Aug 31, 2022
The coda and data for "Measuring Fine-Grained Domain Relevance of Terms: A Hierarchical Core-Fringe Approach" (ACL '21)

We propose a hierarchical core-fringe learning framework to measure fine-grained domain relevance of terms – the degree that a term is relevant to a broad (e.g., computer science) or narrow (e.g., de

Jie Huang 14 Oct 21, 2022
[ICCV 2021] Code release for "Sub-bit Neural Networks: Learning to Compress and Accelerate Binary Neural Networks"

Sub-bit Neural Networks: Learning to Compress and Accelerate Binary Neural Networks By Yikai Wang, Yi Yang, Fuchun Sun, Anbang Yao. This is the pytorc

Yikai Wang 26 Nov 20, 2022
Repo for "TableParser: Automatic Table Parsing with Weak Supervision from Spreadsheets" at [email protected]

TableParser Repo for "TableParser: Automatic Table Parsing with Weak Supervision from Spreadsheets" at DS3 Lab 11 Dec 13, 2022

Open-Ended Commonsense Reasoning (NAACL 2021)

Open-Ended Commonsense Reasoning Quick links: [Paper] | [Video] | [Slides] | [Documentation] This is the repository of the paper, Differentiable Open-

(Bill) Yuchen Lin 31 Oct 19, 2022
Diverse Image Captioning with Context-Object Split Latent Spaces (NeurIPS 2020)

Diverse Image Captioning with Context-Object Split Latent Spaces This repository is the PyTorch implementation of the paper: Diverse Image Captioning

Visual Inference Lab @TU Darmstadt 34 Nov 21, 2022
SelfAugment extends MoCo to include automatic unsupervised augmentation selection.

SelfAugment extends MoCo to include automatic unsupervised augmentation selection. In addition, we've included the ability to pretrain on several new datasets and included a wandb integration.

Colorado Reed 24 Oct 26, 2022
CLIPImageClassifier wraps clip image model from transformers

CLIPImageClassifier CLIPImageClassifier wraps clip image model from transformers. CLIPImageClassifier is initialized with the argument classes, these

Jina AI 6 Sep 12, 2022
Implementation of neural class expression synthesizers

NCES Implementation of neural class expression synthesizers (NCES) Installation Clone this repository: https://github.com/ConceptLengthLearner/NCES.gi

NeuralConceptSynthesis 0 Jan 06, 2022
This is an official implementation of the High-Resolution Transformer for Dense Prediction.

High-Resolution Transformer for Dense Prediction Introduction This is the official implementation of High-Resolution Transformer (HRT). We present a H

HRNet 403 Dec 13, 2022
Near-Duplicate Video Retrieval with Deep Metric Learning

Near-Duplicate Video Retrieval with Deep Metric Learning This repository contains the Tensorflow implementation of the paper Near-Duplicate Video Retr

2 Jan 24, 2022
The Empirical Investigation of Representation Learning for Imitation (EIRLI)

The Empirical Investigation of Representation Learning for Imitation (EIRLI)

Center for Human-Compatible AI 31 Nov 06, 2022
A Dying Light 2 (DL2) PAKFile Utility for Modders and Mod Makers.

Dying Light 2 PAKFile Utility A Dying Light 2 (DL2) PAKFile Utility for Modders and Mod Makers. This tool aims to make PAKFile (.pak files) modding a

RHQ Online 12 Aug 26, 2022
[AAAI 2021] MVFNet: Multi-View Fusion Network for Efficient Video Recognition

MVFNet: Multi-View Fusion Network for Efficient Video Recognition (AAAI 2021) Overview We release the code of the MVFNet (Multi-View Fusion Network).

Wenhao Wu 114 Nov 27, 2022
PESTO: Switching Point based Dynamic and Relative Positional Encoding for Code-Mixed Languages

PESTO: Switching Point based Dynamic and Relative Positional Encoding for Code-Mixed Languages Abstract NLP applications for code-mixed (CM) or mix-li

Mohsin Ali, Mohammed 1 Nov 12, 2021
The project is an official implementation of our CVPR2019 paper "Deep High-Resolution Representation Learning for Human Pose Estimation"

Deep High-Resolution Representation Learning for Human Pose Estimation (CVPR 2019) News [2020/07/05] A very nice blog from Towards Data Science introd

Leo Xiao 3.9k Jan 05, 2023