Stephan Irle

According to our database, Stephan Irle authored at least 15 papers between 2012 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms.

Debsindhu Bhowmik, Pei Zhang, Zachary R. Fox, Stephan Irle, John Gounley

Patterns, 2024

Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules.

Kshitij Mehta, Massimiliano Lupo Pasini, Stephan Irle, Pilsun Yoo, Frédéric Suter, Dmitry Ganyushin, Scott Klasky

Proceedings of the IEEE International Parallel and Distributed Processing Symposium, 2024

2023

Adaptive language model training for molecular design.

Andrew E. Blanchard, Debsindhu Bhowmik, Zachary R. Fox, John Gounley, Jens Glaser, Belinda S. Akpa, Stephan Irle

J. Cheminformatics, December, 2023

Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals ^**.

Gang Seob Jung, Hunjoo Myung, Stephan Irle

Mach. Learn. Sci. Technol., September, 2023

2022

Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models.

Andrew E. Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini

Proceedings of the Accelerating Science and Engineering Discoveries Through Integrated Research Infrastructure for Experiment, Big Data, Modeling and Simulation, 2022

2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.

Atanu Acharya, Rupesh Agarwal, Matthew B. Baker, Jérôme Baudry, Debsindhu Bhowmik, Swen Böhm, Kendall G. Byler, Sam Yen-Chi Chen, Leighton Coates, Connor J. Cooper, Omar Demerdash, Isabella Daidone, John D. Eblen, Sally R. Ellingson, Stefano Forli, Jens Glaser, James C. Gumbart, John Gunnels, Oscar R. Hernandez, Stephan Irle, Daniel W. Kneller, Andrey Kovalevsky, Jeffrey M. Larkin, Travis J. Lawrence, Scott LeGrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, Anna Pavlova, Loukas Petridis, Duncan Poole, Line Pouchard, Arvind Ramanathan, David M. Rogers, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova, Yue Shen, Jeremy C. Smith, Micholas Dean Smith, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh Vincent Vermaas, Van Quan Vuong, Junqi Yin, Shinjae Yoo, Mai Zahran, Laura Zanetti Polzi

J. Chem. Inf. Model., 2020

2019

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms.

Ryuto Kimura, Yuh Hijikata, Clothilde A. Eveleens, Alister J. Page, Stephan Irle

J. Comput. Chem., 2019

The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters.

Taku Hayashi, Ka Hung Lee, Hiroki Iida, Eiji Yashima, Stephan Irle, Yuh Hijikata

J. Comput. Chem., 2019

2018

Implementation of replica-exchange umbrella sampling in GAMESS.

Shingo Ito, Dmitri G. Fedorov, Yuko Okamoto, Stephan Irle

Comput. Phys. Commun., 2018

2017

Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells.

Yaowarat Surakhot, Viktor Laszlo, Chirawat Chitpakdee, Vinich Promarak, Taweesak Sudyoadsuk, Nawee Kungwan, Tim Kowalczyk, Stephan Irle, Siriporn Jungsuttiwong

J. Comput. Chem., 2017

2016

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.

Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai

J. Comput. Chem., 2016

Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study.

Arifin, Maneeporn Puripat, Daisuke Yokogawa, Vudhichai Parasuk, Stephan Irle

J. Comput. Chem., 2016

Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package.

Shingo Ito, Stephan Irle, Yuko Okamoto

Comput. Phys. Commun., 2016

2013

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids.

Matthew A. Addicoat, Syou Fukuoka, Alister J. Page, Stephan Irle

J. Comput. Chem., 2013

2012

Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials.

Jacek Jakowski, Bilel Hadri, Steven J. Stuart, Predrag Krstic, Stephan Irle, Dulma Nugawela, Sophya Garashchuk

Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment, 2012