Search

Chemistry

Working Paper

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Version 1 posted 30 August 2019

730

Downloads

Chemistry

Working Paper

Accelerating the Discovery of Multilayer Nanostructures with Analytic Differentiation of the Transfer Matrix Equations

James F. Varner, Dayanara Wert, Aya Matari, Raghad Nofal, Jonathan Foley

Version 2 posted 10 September 2019

653

Downloads

Chemistry

Working Paper

DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation

Xinyan Wang, Jichen Li, Lan Yang, Feiyang Chen, Yingze Wang, Junhan Chang, Junmin Chen, Linfeng Zhang, Kuang Yu

Version 1 posted 24 November 2022

1,730

Downloads

2

Citations

Mathematics

Working Paper

Targeting Advertisements and inferring demographics in the Hospitality Industry

Adam Abrams, Melanie Beckerleg, Maryia Shpak

Version 1 posted 26 February 2022

239

Downloads

Chemistry

Working Paper

On the Automatic Optimization of Lipid Models in the Martini Force Field using SwarmCG

Charly Empereur-mot, Kasper B. Pedersen, Riccardo Capelli, Martina Crippa, Cristina Caruso, Mattia Perrone, Paulo C.T. Souza, Siewert J. Marrink, Giovanni M. Pavan

Version 2 posted 06 April 2023

466

Downloads

1

Citations

Chemistry

Working Paper

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

Chengwei Ju, Yuzhi Xu, Yongrui Luo, Bo Li, Weikang Jiang, Jingyu Zhang, Hanzhi Bai, Zhiqiang Wang, Jiankai Ge, Ruiming Lin, Zehan Mi, Haozhe Zhang, Yifeng Tang, Michael Jones, Xiaotian Li, John Zhang

Version 2 posted 08 February 2024

711

Downloads

Chemistry

Working Paper

Writing the Programs of Programmable Catalysis

Yorgos M. Psarellis, Mihalis Kavousanakis, Paul J. Dauenhauer, Ioannis G. Kevrekidis

Version 1 posted 16 February 2023

506

Downloads

Chemistry

Working Paper

One-shot active learning for globally optimal battery electrolyte conductivity

Fuzhan Rahmanian, Monika Vogler, Christian Wölke, Peng Yan, Martin Winter, Isidora Cekic-Laskovic, Helge Sören Stein

Version 1 posted 31 May 2022

481

Downloads

Mathematics

Working Paper

Optimal configuration for communication antenna along a railway line

Adérito Araújo, Jorge Cerdeira, Eliana Costa e Silva, Nuno Lopes, Ana Moura

Version 1 posted 08 February 2023

300

Downloads

Chemistry

Working Paper

Generative machine learning approaches to optimization

Victor Alves, John Kitchin

Version 2 posted 25 April 2025

382

Downloads

1

Citations

Refine Search

67 results in Optimization in Keywords: Optimization

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Accelerating the Discovery of Multilayer Nanostructures with Analytic Differentiation of the Transfer Matrix Equations

DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation

Targeting Advertisements and inferring demographics in the Hospitality Industry

On the Automatic Optimization of Lipid Models in the Martini Force Field using SwarmCG

Exploring Optimized Organic Fluorophore Search Through Simple Experimental Data-Driven VAE

Writing the Programs of Programmable Catalysis

One-shot active learning for globally optimal battery electrolyte conductivity

Optimal configuration for communication antenna along a railway line

Generative machine learning approaches to optimization

67 results in Keywords: Optimization