MOFA: Discovering Materials for Carbon Capture with a GenAI- and Simulation-Based Workflow

Authors: Yan, Xiaoli, Hudson, Nathaniel, Park, Hyun, Grzenda, Daniel, Pauloski, J. Gregory, Schwarting, Marcus, Pan, Haochen, Harb, Hassan, Foreman, Samuel, Knight, Chris, Gibbs, Tom, Chard, Kyle, Chaudhuri, Santanu, Tajkhorshid, Emad, Foster, Ian, Moosavi, Mohamad, Ward, Logan, Huerta, E. A.

Subject Terms: Computer Science - Distributed, Parallel, and Cluster Computing, Condensed Matter - Materials Science, Computer Science - Machine Learning

Access URL: http://arxiv.org/abs/2501.10651

A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

Authors: Park, Hyun, Yan, Xiaoli, Zhu, Ruijie, Huerta, E. A., Chaudhuri, Santanu, Cooper, Donny, Foster, Ian, Tajkhorshid, Emad

Source: Commun Chem 7, 21 (2024)

Subject Terms: Condensed Matter - Materials Science, Computer Science - Artificial Intelligence, I.2

Access URL: http://arxiv.org/abs/2306.08695

A framework for fully autonomous design of materials via multiobjective optimization and active learning: challenges and next steps

Authors: Chang, Tyler H., Elias, Jakob R., Wild, Stefan M., Chaudhuri, Santanu, Libera, Joseph A.

Subject Terms: Computer Science - Machine Learning

Access URL: http://arxiv.org/abs/2304.07445

End-to-end AI framework for interpretable prediction of molecular and crystal properties

Authors: Park, Hyun, Zhu, Ruijie, Huerta, E. A., Chaudhuri, Santanu, Tajkhorshid, Emad, Cooper, Donny

Source: Mach. Learn.: Sci. Technol. 4 (2023) 025036

Subject Terms: Condensed Matter - Materials Science, Computer Science - Artificial Intelligence, Computer Science - Machine Learning, I.2

Access URL: http://arxiv.org/abs/2212.11317

Towards Online Steering of Flame Spray Pyrolysis Nanoparticle Synthesis

Authors: Levental, Maksim, Chard, Ryan, Libera, Joseph A., Chard, Kyle, Koripelly, Aarthi, Elias, Jakob R., Schwarting, Marcus, Blaiszik, Ben, Stan, Marius, Chaudhuri, Santanu, Foster, Ian

Source: 2020 IEEE/ACM 2nd Annual Workshop on Extreme-scale Experiment-in-the-Loop Computing (XLOOP) XLOOP Extreme-scale Experiment-in-the-Loop Computing (XLOOP), 2020 IEEE/ACM 2nd Annual Workshop on. :35-40 Nov, 2020

Relation: 2020 IEEE/ACM 2nd Annual Workshop on Extreme-scale Experiment-in-the-Loop Computing (XLOOP)

Real-Time Streaming and Event-driven Control of Scientific Experiments

Authors: Elias, Jakob R., Chard, Ryan, Levental, Maksim, Liu, Zhengchun, Foster, Ian, Chaudhuri, Santanu

Subject Terms: Computer Science - Distributed, Parallel, and Cluster Computing, Electrical Engineering and Systems Science - Systems and Control

Access URL: http://arxiv.org/abs/2205.01476

An Interactive Polymer Building Toolkit for Molecular Dynamics Simulations: PolyMAPS

Authors: Yan, Xiaoli, Chaudhuri, Santanu

Subject Terms: Physics - Chemical Physics, Condensed Matter - Other Condensed Matter

Access URL: http://arxiv.org/abs/2204.14218

Physics-Informed Bayesian Learning of Electrohydrodynamic Polymer Jet Printing Dynamics

Authors: Oikonomou, Athanasios, Loutas, Theodoros, Fan, Dixia, Garmulewicz, Alysia, Nounesis, George, Chaudhuri, Santanu, Tourlomousis, Filippos

Subject Terms: Computer Science - Machine Learning, Physics - Fluid Dynamics

Access URL: http://arxiv.org/abs/2204.09513

Role of Zirconium Conversion Coating in Corrosion Performance of Aluminum Alloys: An Integrated First-Principles and Multiphysics Modeling Approach

Authors: Samaei, Arash, Chaudhuri, Santanu

Source: Electrochim. Acta 433 (2022) 141195

Subject Terms: Condensed Matter - Materials Science, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2202.12990

A First-Principles-Based Approach to The High-Throughput Screening of Corrosion-Resistant High Entropy Alloys

Authors: Duong, Thien, Wang, Yafei, Yan, Xiaoli, Couet, Adrien, Chaudhuri, Santanu

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2104.10590

Accelerated Discovery of Molten Salt Corrosion-resistant Alloy by High-throughput Experimental and Modeling Methods Coupled to Data Analytics

Authors: Wang, Yafei, Goh, Bonita, Nelaturu, Phalgun, Duong, Thien, Hassan, Najlaa, David, Raphaelle, Moorehead, Michael, Chaudhuri, Santanu, Creuziger, Adam, Hattrick-Simpers, Jason, Thoma, Dan J., Sridharan, Kumar, Couet, Adrien

Subject Terms: Condensed Matter - Materials Science, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2104.10235

Nobility vs. mobility: Insights into molten salt corrosion mechanisms of high-entropy alloys via high-throughput experiments and machine learning

Authors: Goh, Bonita ^{1, 8, 9, ∗}, Wang, Yafei ^{1, 2, 8, ∗∗}, Nelaturu, Phalgun ³, Zhang, Hongliang ^{1, 4}, Moorehead, Michael ¹, Duong, Thien ⁵, Priya, Pikee ⁵, Thoma, Dan ^{1, 3}, Chaudhuri, Santanu ^{5, 6}, Hattrick-Simpers, Jason ⁷, Sridharan, Kumar ^{1, 3}, Couet, Adrien ^{1, 3}

Source: In Matter 5 June 2024 7(6):2313-2335

Uncertainty Quantification in Atomistic Modeling of Metals and its Effect on Mesoscale and Continuum Modeling A Review

Authors: Gabriel, Joshua J., Paulson, Noah H., Duong, Thien C., Tavazza, Francesca, Becker, Chandler A., Chaudhuri, Santanu, Stan, Marius

Subject Terms: Physics - Computational Physics, Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2009.13557

The Manufacturing Data and Machine Learning Platform: Enabling Real-time Monitoring and Control of Scientific Experiments via IoT

Authors: Elias, Jakob R., Chard, Ryan, Libera, Joseph A., Foster, Ian, Chaudhuri, Santanu

Subject Terms: Computer Science - Distributed, Parallel, and Cluster Computing

Access URL: http://arxiv.org/abs/2005.13669

Microkinetic insights into the role of catalyst and water activity on the nucleation, growth, and dissolution during COF-5 synthesisElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2nr06685h

Authors: Dighe, Anish V., Bhawnani, Rajan R., Podupu, Prem K.R., Dandu, Naveen K., Ngo, Anh T., Chaudhuri, Santanu, Singh, Meenesh R.

Source: Nanoscale. 15(21):9329-9338

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100184444053.0x000001&indx=1&recIds=ETOCvdc_100184444053.0x000001

Proposal for BER based specifications for DDR4

Authors: Chaudhuri, Santanu, McCall, James A., Salmon, Joe H.

Source: 19th Topical Meeting on Electrical Performance of Electronic Packaging and Systems Electrical Performance of Electronic Packaging and Systems (EPEPS), 2010 IEEE 19th Conference on. :121-124 Oct, 2010

Relation: 2010 IEEE 19th Conference on Electrical Performance of Electronic Packaging and Systems (EPEPS)

Mechanical performance of zirconia-silica bilayer coating on aluminum alloys with varying porosities: Deep learning and microstructure-based FEM

Authors: Samaei, Arash, Chaudhuri, Santanu

Source: In Materials & Design September 2021 207

Deposition of zirconium oxide using atmospheric pressure plasma enhanced chemical vapor deposition with various precursors

Authors: Patel, Dhruval, Bonova, Lucia, Jeckell, Zachary, Barlaz, D. Eitan, Chaudhuri, Santanu, Krogstad, Daniel V., Ruzic, David N.

Source: In Thin Solid Films 1 September 2021 733

Environmentally sustainable lithium-ion battery cathode binders based on cellulose nanocrystals.

Authors: Huang, Xingkang, You, Haoyang, Yan, Xiaoli, Borkiewicz, Olaf J., Wiaderek, Kamila M., Hui, Janan, Hersam, Mark C., Chaudhuri, Santanu, Rowan, Stuart J., Chen, Junhong

Source: Journal of Materials Chemistry A; 12/21/2024, Vol. 12 Issue 47, p33015-33022, 8p

Deciphering the Coarse-Grained Model of Ionic Liquid by Tunning the Interaction Level and Bead Types of Martini 3 Force Field.

Authors: Konar, Sukanya¹, skonar@uic.edu, Elahi, Arash², aelahi4@uic.edu, Chaudhuri, Santanu^1,2, skonar@uic.edu

Source: Physchem; Dec2024, Vol. 4 Issue 4, p420-430, 11p