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ORCIDStephan Irle
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2020 – today
- 2024
[j12]Debsindhu Bhowmik
, Pei Zhang, Zachary R. Fox, Stephan Irle, John Gounley:
Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms. Patterns 5(4): 100947 (2024)- [c3]Kshitij Mehta, Massimiliano Lupo Pasini, Stephan Irle, Pilsun Yoo, Frédéric Suter, Dmitry Ganyushin, Scott Klasky:
Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules. IPDPS (Workshops) 2024: 1047-1056 - 2023
- [j11]Andrew E. Blanchard, Debsindhu Bhowmik, Zachary R. Fox, John Gounley, Jens Glaser, Belinda S. Akpa, Stephan Irle:
Adaptive language model training for molecular design. J. Cheminformatics 15(1): 59 (2023) - [j10]Gang Seob Jung, Hunjoo Myung, Stephan Irle:
Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals **. Mach. Learn. Sci. Technol. 4(3): 35001 (2023) - 2022
- [c2]Andrew E. Blanchard, Pei Zhang, Debsindhu Bhowmik, Kshitij Mehta, John Gounley, Samuel Temple Reeve, Stephan Irle, Massimiliano Lupo Pasini:
Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models. SMC 2022: 3-19 - 2020
- [j9]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:
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. J. Chem. Inf. Model. 60(12): 5832-5852 (2020)
2010 – 2019
- 2019
- [j8]Ryuto Kimura, Yuh Hijikata, Clothilde A. Eveleens, Alister J. Page, Stephan Irle:
Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. J. Comput. Chem. 40(2): 375-380 (2019) - [j7]Taku Hayashi, Ka Hung Lee, Hiroki Iida, Eiji Yashima, Stephan Irle, Yuh Hijikata:
The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters. J. Comput. Chem. 40(23): 2036-2042 (2019) - 2018
- [j6]Shingo Ito, Dmitri G. Fedorov, Yuko Okamoto, Stephan Irle:
Implementation of replica-exchange umbrella sampling in GAMESS. Comput. Phys. Commun. 228: 152-162 (2018) - 2017
- [j5]Yaowarat Surakhot, Viktor Laszlo, Chirawat Chitpakdee, Vinich Promarak, Taweesak Sudyoadsuk, Nawee Kungwan, Tim Kowalczyk, Stephan Irle, Siriporn Jungsuttiwong:
Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells. J. Comput. Chem. 38(12): 901-909 (2017) - 2016
- [j4]Shingo Ito, Stephan Irle, Yuko Okamoto:
Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package. Comput. Phys. Commun. 204: 1-10 (2016) - [j3]Arifin, Maneeporn Puripat, Daisuke Yokogawa, Vudhichai Parasuk, Stephan Irle:
Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study. J. Comput. Chem. 37(3): 327-335 (2016) - [j2]Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai:
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. J. Comput. Chem. 37(21): 1983-1992 (2016) - 2013
- [j1]Matthew A. Addicoat, Syou Fukuoka, Alister J. Page, Stephan Irle:
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids. J. Comput. Chem. 34(30): 2591-2600 (2013) - 2012
- [c1]Jacek Jakowski, Bilel Hadri, Steven J. Stuart, Predrag Krstic, Stephan Irle, Dulma Nugawela, Sophya Garashchuk:
Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials. XSEDE 2012: 36:1-36:7
Coauthor Index
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