Materials Modeling, Informatics & Machine Learning

Informatics, Modeling, and Simulation

Symposium Co-Chairs

Rick Ross
Senior Research Chemist
3M Company

Peter Koenig
Group Head
Procter & Gamble

Key Speakers

Combining data-driven models with physics-based models for industrial materials discovery, design, and manufacturing”
Lalitha Subramanian
Global Head of Contract Research, Dassault Systèmes

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Chi Chen
Postdoctoral Researcher, University of California, San Diego

Polymer Genome: An Informatics Platform for Rational Polymer Design
Huan Tran
Research Scientist, Georgia Institute of Technology

AI and Machine Learning for Accelerating Materials Design and Discovery
Subramanian Sankaranarayanan
Scientist, Argonne National Laboratory

Symposium Sessions
	Monday June 17
10:30	AI for Advanced Manufacturing
1:30	AI for Biomaterials, Medical and Biotech Applications
	Tuesday June 18
10:30	AI for Materials Development
1:30	AI for Materials Development
	Wednesday June 19
8:30	AI Keynotes
10:30	AI for Materials Development
1:30	AI Innovations & Implementation
3:30	Materials Modeling, Informatics & Machine Learning: Posters
3:30	AI & Machine Learning Applications: Posters

Symposium Program
	Monday June 17

10:30	AI for Advanced Manufacturing	304
	Session chair: Brent Segal, Lockheed Martin, US
10:30	AI at Scale: Real World Industrial Applications C. Lefebvre, nDimensional, US
10:50	Science-Guided AI for Development of New Biofuels and Bioenergy Production Technologies M. Urgun-Demirtas, Y. Lin, P. Laible, Argonne National Laboratory, US
11:10	Rapid Artificially Intelligent Design S. Guerin, Z. Rogers, Additive Rocket Corporation, US
11:30	Robot Axis Control Using a Differential Learning Algorithm B. Abegaz, Loyola University of Chicago, US
11:50	Tension prediction using web moving speed and natural vibration frequency X. Du, J. Yan, University of Massachusetts, Amherst, US

1:30	AI for Biomaterials, Medical and Biotech Applications	304
	Session chair: Sarah Tao, Sanofi, US
1:30	Automating Chemical Synthesis using AI and Automated Systems P. Madrid, J.P. Malerich, M. Latendresse, M. Krummenacker, D. Stout, J-P. Lim, Vi-Anh Vu, J. Szeto, K. Rucker, J. White, N. Collins, SRI, US
1:55	The Concept of “Sniper Shoot” in Discovery of a New Drugs A. Yu Rogachev, Illinois Institute of Technology, US
2:15	Next-Generation Cheminformatics Approaches for Rational Drug Discovery D. Fourches, North Carolina State University, US
2:35	Deep convolutional neural network and image prior based super resolution for X-ray nano-tomography K.C. Prabhat, V. DeAndrade, N. Kasturi, X. Yang, Argonne National Laboratory; The University of Chicago, US
2:55	Effective Radiation Therapy Using Accurate Tumor Segmentation G. Rasool, Rowan University, US
	Tuesday June 18

10:30	AI for Materials Development	304
	Session chair: Peter Koenig, Procter & Gamble, US
10:30	Learning from Small Data: Optimization of Complex Material Systems with Hierarchical Machine Learning A. Menon, N. Washburn, Carnegie Mellon University, US
10:55	AI and Machine Learning for Accelerating Materials Design and Discovery S. Sankaranarayanan, Argonne National Laboratory, US
11:20	Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals C. Chen, University of California, San Diego, US
11:45	Combining data-driven models with physics-based models for industrial materials discovery, design, and manufacturing L. Subramanian, Dassault Systems, US
12:10	Accelerating Materials Development with Uncertainty-Aware Sequential Learning M. Hutchinson, Citrine Informatics, CA

1:30	AI for Materials Development	304
	Session chair: Keith Brown, Boston University, US
1:30	Towards Autonomous Materials Research Systems J. Hattrick-Simpers, NIST, US
1:55	Autonomous Research for Carbon Nanotube Synthesis Benji Maruyama, Air Force Research Laboratory, US
2:20	Polymer Genome: An Informatics Platform for Rational Polymer Design H. Tran, Georgia Institute of Technology, US
2:45	A Self-Driving Laboratory for Accelerating Materials Discovery C.P. Berlinguette, J.E. Hein, A. Aspuru-Guzik, B.P. MacLeod, F.G.L. Parlane, B. Lam, University of British Columbia, CA
3:05	Smart design of organic and organometallic materials using automated machine learning methods and workflows H.S. Kwak, T. Robertson, C.M. Krauter, K. Leswing, M.D. Halls, Schrodinger, Inc., US
3:25	Computational screening of Li and Na fast ion conductors using high-throughput bond-valence calculations and machine-learning analysis Javier Carrasco, CIC Energigune, ES
	Wednesday June 19

8:30	AI Keynotes	304
	Session chair: Brent Segal, Lockheed Martin, US
8:30	Welcome - Sector Expanding AI Innovation Impact B.M. Segal, Lockheed Martin, US
8:55	AI and Robotics for Rapid Innovation of Materials J.S. Becker, Kebotix, US
9:20	Advances in AI for Design and Discovery J. Kautz, NVIDIA, US

10:30	AI for Materials Development	304
	Session chair: Peter Koenig, Procter & Gamble, US
10:30	The Search for Ground Truth: Machine Learning for Mechanical Design K. Brown, Boston University, US
10:55	Towards Trusted AI For Advancing Science and Innovation P. Das, IBM Thomas J Watson Research Center, US
11:20	Predicting potential energy surfaces with machine learning M. Hellström, Software for Chemistry & Materials BV, NL
11:40	Coarse-grained modeling of polycrystalline ice in supercooled water H. Chan, M. Cherukara, B. Narayanan, T. Loeffler, C. Benmore, S. Gray, S. Sankaranarayanan, Argonne National Laboratory, US
12:00	Machine Learning for Glass Science and Engineering M. Bauchy, University of California, Los Angeles, US

1:30	AI Innovations & Implementation	304
	Session chair: Brent Segal, Lockheed Martin, US
1:30	3 Tiers of Cyber Security - The Future of Cyber Science M.H. Nance, C. Johnson-Bey, Lockheed Martin, US
1:50	MiniZinc - a constraint modeling language D. Hemmi, Monash University, AU
2:10	Telling the story of AI internally - the missing piece of implementation E. Thoresen, Midwest Capital Group, US

3:30	Materials Modeling, Informatics & Machine Learning: Posters	Boylston Hallway
	Analysis of Gate-Length Dependence of Lags and Current Collapse in Field-Plate AlGaN/GaN HEMTs T. Chiba, Y. Saito, R. Tsurumaki, K. Horio, Shibaura Institute of Technology, JP
	Analysis of Breakdown Characteristics in Field-Plate AlGaN/GaN HEMTs: Dependence on Deep-Acceptor Density in Buffer Layer S. Akiyama, M. Kondo, L. Wada, K. Horio, Shibaura Institute of Technology, JP
	Improved Electric Field Decomposition Capacitance Model with 3-D Terminal and Fringe Components in Sub-28nm Interconnect S. Ueda, R. Tomita, Y. Kawada, K. Horio, Shibaura Institute of Technology, JP
	Interaction modeling of interfacial surfaces with molecular agents: an approach to the problem of bioaccumulation of lead in fish O. Torres, E. González, Pontificia Universidad Javeriana, CO
	Molecular Dynamics Simulation Study on Nanoelectromechanical Oscillator based on Graphene Nanoflake O.K. Kwon, J.W. Kang, Semyung University, KR
	Violation of the Zeroth Law of Thermodynamics -- Thermodynamic Properties of a long-range Interacting System Z-Y. Yang, Duke University, US

3:30	AI & Machine Learning Applications: Posters	Boylston Hallway
	Intelligent Transportation Asset Management System P. Bhavsar, N. Bouaynaya, Y. Mehta, G. Rasool, CREATEs at Rowan University, US
	A Learning-based Approach to Cover Short-term Camera Failure in a Monocular Visual Inertial Odometry System Y. Tian, Embry-Riddle Aeronautical University, US
	Feedback Control of an ROS-Enabled Autonomous Vehicle B. Abegaz, Loyola University of Chicago, US
	Smart Control of an Electric Power Assisted Steering (EPAS) B. Abegaz, Loyola University of Chicago, US
	Fader Axis D. Hemmi, Monash University, AU
	Bayesian Reasoning For Better Thinking D. Hemmi, Monash University, AU
	Image-based damage conditional assessment of large-scale infrastructure systems using remote sensing and deep learning approaches H. Pan, Z. Zhang, X. Wang, Z. Lin, North Dakota State University, US
	Real World Optimization of Traffic Flow Inside a Large Manufacturing Facility M. Griffin, Insight, US

The Informatics, Modeling and Simulation symposium provides a comprehensive forum for the multidisciplinary materials design, modeling, simulation, and informatics communities. You are invited to submit on topics ranging from applications-focused theoretical developments to industry applications and case studies.