Distributing reference energies for SMIRNOFF implementations

Last update: Dec 07, 2021

Related tags

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

Owner

Open Force Field Initiative

An open source, open science, and open data approach to better force fields

GitHub Repository

PCACE: A Statistical Approach to Ranking Neurons for CNN Interpretability

PCACE: A Statistical Approach to Ranking Neurons for CNN Interpretability PCACE is a new algorithm for ranking neurons in a CNN architecture in order

4 Jan 04, 2022

Blender add-on: Add to Cameras menu: View → Camera, View → Add Camera, Camera → View, Previous Camera, Next Camera

Blender add-on: Camera additions In 3D view, it adds these actions to the View|Cameras menu: View → Camera : set the current camera to the 3D view Vie

11 Feb 08, 2022

Read number plates with https://platerecognizer.com/

HASS-plate-recognizer Read vehicle license plates with https://platerecognizer.com/ which offers free processing of 2500 images per month. You will ne

69 Dec 30, 2022

This repository includes the official project for the paper: TransMix: Attend to Mix for Vision Transformers.

TransMix: Attend to Mix for Vision Transformers This repository includes the official project for the paper: TransMix: Attend to Mix for Vision Transf

130 Jan 01, 2023

Code and data for "TURL: Table Understanding through Representation Learning"

TURL This Repo contains code and data for "TURL: Table Understanding through Representation Learning". Environment and Setup Data Pretraining Finetuni

63 Nov 23, 2022

GLaRA: Graph-based Labeling Rule Augmentation for Weakly Supervised Named Entity Recognition

29 Dec 26, 2022

Implementation of the paper Scalable Intervention Target Estimation in Linear Models (NeurIPS 2021), and the code to generate simulation results.

Scalable Intervention Target Estimation in Linear Models Implementation of the paper Scalable Intervention Target Estimation in Linear Models (NeurIPS

0 Oct 25, 2021

A PyTorch Library for Accelerating 3D Deep Learning Research

Kaolin: A Pytorch Library for Accelerating 3D Deep Learning Research Overview NVIDIA Kaolin library provides a PyTorch API for working with a variety

3.5k Jan 07, 2023

ML for NLP and Computer Vision.

Sparrow is our open-source ML product. It runs on Skipper MLOps infrastructure.

2 Nov 28, 2021

A static analysis library for computing graph representations of Python programs suitable for use with graph neural networks.

python_graphs This package is for computing graph representations of Python programs for machine learning applications. It includes the following modu

258 Dec 29, 2022

Task Transformer Network for Joint MRI Reconstruction and Super-Resolution (MICCAI 2021)

T2Net Task Transformer Network for Joint MRI Reconstruction and Super-Resolution (MICCAI 2021) [Paper][Code] Dependencies numpy==1.18.5 scikit_image==

64 Nov 23, 2022

Official implementation for TTT++: When Does Self-supervised Test-time Training Fail or Thrive

TTT++ This is an official implementation for TTT++: When Does Self-supervised Test-time Training Fail or Thrive? TL;DR: Online Feature Alignment + Str

39 Dec 25, 2022

adversarial_multi_armed_bandit_variable_plays

Adversarial Multi-Armed Bandit with Variable Plays This code is for paper: Adversarial Online Learning with Variable Plays in the Evasion-and-Pursuit

1 Oct 28, 2021

Official Pytorch implementation of Online Continual Learning on Class Incremental Blurry Task Configuration with Anytime Inference (ICLR 2022)

The Official Implementation of CLIB (Continual Learning for i-Blurry) Online Continual Learning on Class Incremental Blurry Task Configuration with An

34 Oct 26, 2022

DeepConsensus uses gap-aware sequence transformers to correct errors in Pacific Biosciences (PacBio) Circular Consensus Sequencing (CCS) data.

DeepConsensus DeepConsensus uses gap-aware sequence transformers to correct errors in Pacific Biosciences (PacBio) Circular Consensus Sequencing (CCS)

149 Dec 19, 2022

This repository contains FEDOT - an open-source framework for automated modeling and machine learning (AutoML)

package tests docs license stats support This repository contains FEDOT - an open-source framework for automated modeling and machine learning (AutoML

482 Dec 26, 2022

Technical Analysis library in pandas for backtesting algotrading and quantitative analysis

bta-lib - A pandas based Technical Analysis Library bta-lib is pandas based technical analysis library and part of the backtrader family. Links Main P

393 Dec 20, 2022

A simple python stock Predictor

Python Stock Predictor A simple python stock Predictor Demo Run Locally Clone the project git clone https://github.com/yashraj-n/stock-price-predict

5 Nov 29, 2021

Tensorflow implementation of the paper "HumanGPS: Geodesic PreServing Feature for Dense Human Correspondences", CVPR 2021.

HumanGPS: Geodesic PreServing Feature for Dense Human Correspondences Tensorflow implementation of the paper "HumanGPS: Geodesic PreServing Feature fo

50 Dec 21, 2022

A paper using optimal transport to solve the graph matching problem.

GOAT A paper using optimal transport to solve the graph matching problem. https://arxiv.org/abs/2111.05366 Repo structure .github: Files specifying ho

8 Jan 04, 2023