Active and Transfer Learning of High-Dimensional Neural Network Potentials for Transition Metals.

Autor: Varughese B; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States.; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States., Manna S; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States.; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States., Loeffler TD; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States.; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States., Batra R; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States.; Department of Metallurgical and Materials Engineering, Indian Institute of Technology Madras, Chennai 600036, India., Cherukara MJ; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States., Sankaranarayanan SKRS; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States.; Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States.

Publikováno v: ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2024 Apr 09. Date of Electronic Publication: 2024 Apr 09.

Machine learning overcomes human bias in the discovery of self-assembling peptides.

Autor: Batra R; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, USA.; Department of Metallurgical and Materials Engineering, Indian Institute of Technology (IIT) Madras, Chennai, India., Loeffler TD; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, USA., Chan H; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, USA., Srinivasan S; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, USA., Cui H; Department of Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, MD, USA., Korendovych IV; Department of Chemistry, Syracuse University, Syracuse, NY, USA., Nanda V; Center for Advanced Biotechnology and Medicine, Rutgers University, Piscataway, NJ, USA., Palmer LC; Department of Chemistry, Northwestern University, Evanston, IL, USA., Solomon LA; Department of Chemistry and Biochemistry, George Mason University, Manassas, VA, USA., Fry HC; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, USA. hfry@anl.gov., Sankaranarayanan SKRS; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, USA. skrssank@uic.edu.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, USA. skrssank@uic.edu.

Publikováno v: Nature chemistry [Nat Chem] 2022 Dec; Vol. 14 (12), pp. 1427-1435. Date of Electronic Publication: 2022 Oct 31.

Learning in continuous action space for developing high dimensional potential energy models.

Autor: Manna S; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, 60607, USA., Loeffler TD; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, 60607, USA., Batra R; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA., Banik S; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, 60607, USA., Chan H; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA., Varughese B; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, 60607, USA., Sasikumar K; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA., Sternberg M; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA., Peterka T; Math and Computer Science Division, Argonne National Laboratory, Lemont, IL, 60439, USA., Cherukara MJ; Advanced Photon Source, Argonne National Laboratory, Lemont, IL, 60439, USA., Gray SK; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA., Sumpter BG; Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA., Sankaranarayanan SKRS; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, IL, 60439, USA. skrssank@uic.edu.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, 60607, USA. skrssank@uic.edu.

Publikováno v: Nature communications [Nat Commun] 2022 Jan 18; Vol. 13 (1), pp. 368. Date of Electronic Publication: 2022 Jan 18.

Learning with Delayed Rewards-A Case Study on Inverse Defect Design in 2D Materials.

Autor: Banik S; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States., Loeffler TD; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States., Batra R; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States., Singh H; Research and Development, Sentient Science Corporation, West Lafayette, Indiana 47906, United States., Cherukara MJ; Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States., Sankaranarayanan SKRS; Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois 60439, United States.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States.

Publikováno v: ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2021 Aug 04; Vol. 13 (30), pp. 36455-36464. Date of Electronic Publication: 2021 Jul 21.

Promoting Noncovalent Intermolecular Interactions Using a C 60 Core Particle in Aqueous PC60s-Covered Colloids for Ultraefficient Photoinduced Particle Activity.

Autor: Kim YJ; Center for Nanoscale Materials , Argonne National Laboratory , Lemont , Illinois 60439 , United States., Loeffler TD; Center for Nanoscale Materials , Argonne National Laboratory , Lemont , Illinois 60439 , United States., Chen Z; Center for Nanoscale Materials , Argonne National Laboratory , Lemont , Illinois 60439 , United States., Sankaranarayanan SKRS; Center for Nanoscale Materials , Argonne National Laboratory , Lemont , Illinois 60439 , United States.

Publikováno v: ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2019 Oct 23; Vol. 11 (42), pp. 38798-38807. Date of Electronic Publication: 2019 Oct 11.