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Computational Materials Science and Engineering

Gordon Research Conference

The Role of Theories, Simulation, and Machine Learning in Materials Discovery

July 21 - 26, 2024

Chairs

and

Vice Chairs

and

Jordan Hotel at Sunday River

27 Grand Circle

Newry, Maine, United States

Venue and Travel Information

Conference Description

The Computational Materials Science and Engineering GRC is a premier, international scientific conference focused on advancing the frontiers of science through the presentation of cutting-edge and unpublished research, prioritizing time for discussion after each talk and fostering informal interactions among scientists of all career stages. The conference program includes a diverse range of speakers and discussion leaders from institutions and organizations worldwide, concentrating on the latest developments in the field. The conference is five days long and held in a remote location to increase the sense of camaraderie and create scientific communities, with lasting collaborations and friendships. In addition to premier talks, the conference has designated time for poster sessions from individuals of all career stages, and afternoon free time and communal meals allow for informal networking opportunities with leaders in the field.

Computational approaches have permeated every field of materials science and engineering (MS&E). However, researchers frequently focus on specific areas of applications, and therefore synergies among different methodologies have not fully been achieved. The purpose of this GRC is to bring together computational MS&E researchers from a variety of application fields, including structural materials, polymer science, energy conversion/storage materials, quantum materials, and biological materials to highlight recent developments and best practices across the sub-disciplines of MS&E. The 2024 Theme is “The Role of Theories, Simulation, and Machine Learning in Materials Discovery,” focusing on the grand challenges in each of these areas, as well as linking and integration of various approaches. A Gordon Research Seminar (GRS) for students and postdoctoral fellows will be held prior to the conference to enable junior researchers to share their research with their peers.

Related Meeting

This GRC will be held in conjunction with the "Computational Materials Science and Engineering" Gordon Research Seminar (GRS). Those interested in attending both meetings must submit an application for the GRS in addition to an application for the GRC. Refer to the associated GRS program page for more information.

Conference Program

Sunday
2:00 pm - 9:00 pm	Arrival and Check-in
6:00 pm - 7:00 pm	Dinner
7:30 pm - 7:40 pm	Introductory Comments by GRC Staff / Welcome and Introduction from the Chairs
7:40 pm - 9:30 pm	Data-Driven Computational Materials Design Discussion Leader:
7:40 pm - 8:20 pm	"Materials Generation and Synthesis Predictions Enabled by AI"
8:20 pm - 8:35 pm	Discussion
8:35 pm - 9:15 pm	"Illuminating Disorder: Optical Properties of Complex Plasmonic Assemblies"
9:15 pm - 9:30 pm	Discussion
Monday
7:30 am - 8:30 am	Breakfast
9:00 am - 12:30 pm	Atomistic Electronic Structure Meets Machine Learning Discussion Leader:
9:00 am - 9:40 am	"Uncovering Electronic, Optical, and Polaritonic Phenomena in Complex Materials with Novel Many-Body Formalisms and Scalable Algorithms"
9:40 am - 9:55 am	Discussion
9:55 am - 10:05 am	"Efficient Ensemble Averaging Methods to Study Electronic Structure at Finite Temperature from First Principles Calculations Using Neural Network"
10:05 am - 10:10 am	Discussion
10:10 am - 10:40 am	Coffee Break
10:40 am - 11:20 am	"Applications of Euclidean Neural Networks for the Understanding and Design of Atomistic Systems"
11:20 am - 11:35 am	Discussion
11:35 am - 12:15 pm	"Coupling Methods to Predict Multiple Properties of Materials at the Atomistic Scale"
12:15 pm - 12:30 pm	Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
3:00 pm - 4:00 pm	The GRC Power Hour™ The GRC Power Hour™ is designed to address diversity and inclusion in the scientific workplace by providing a safe environment for informal and meaningful conversations amongst colleagues of all career stages. The program supports the professional growth of all members of our communities, including ethnicity, race and/or gender identity by providing an open forum for discussion and mentoring. Organizer:
4:00 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Mesoscale Discussion Leader:
7:30 pm - 8:10 pm	"Grain Growth: From Experiment to Phase Field Models"
8:10 pm - 8:30 pm	Discussion
8:30 pm - 9:10 pm	"Designing Molecular Models with Machine Learning and Experimental Data"
9:10 pm - 9:30 pm	Discussion
Tuesday
7:30 am - 8:30 am	Breakfast
9:00 am - 12:30 pm	Quantum-Level Modeling for Dynamic Systems Discussion Leader:
9:00 am - 9:40 am	"Materials Informatics for Structure-Property Relationships (MISPR) for Liquid Solutions"
9:40 am - 9:55 am	Discussion
9:55 am - 10:05 am	"Using Symmetry of Topological Defects to Find Emergent Quantum States in 2D Materials"
10:05 am - 10:10 am	Discussion
10:10 am - 10:40 am	Coffee Break
10:40 am - 11:20 am	"First-Principles Many-Body Theory and Quantum Dynamics for Materials in Quantum Information Science"
11:20 am - 11:35 am	Discussion
11:35 am - 12:15 pm	"Deep Learning of the Electron-Phonon Interaction to Discover Superconductors from Small Datasets"
12:15 pm - 12:30 pm	Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
4:00 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Integration of Computation and Experiments Discussion Leader:
7:30 pm - 8:10 pm	"Interfacing Computation with Experimental Characterization"
8:10 pm - 8:30 pm	Discussion
8:30 pm - 9:10 pm	""Ab-Initio" Simulation of Atom Probe Tomography"
9:10 pm - 9:30 pm	Discussion
Wednesday
7:30 am - 8:30 am	Breakfast
9:00 am - 12:30 pm	Bridging Length Scales Discussion Leader:
9:00 am - 9:40 am	"Data-Driven Design of Water Soluble Oligosaccharides"
9:40 am - 9:55 am	Discussion
9:55 am - 10:05 am	"Machine Learning at the Mesoscale: Advances in Analyzing and Coarse-Graining via Data-Driven Approaches"
10:05 am - 10:10 am	Discussion
10:10 am - 10:40 am	Group Photo / Coffee Break
10:40 am - 11:20 am	"Soft Matter Self-Assembly: Coarse-Grained Molecular Dynamics and Machine Learning Approaches"
11:20 am - 11:35 am	Discussion
11:35 am - 12:15 pm	"Quantitative Predictive Theories through Integrating Quantum, Statistical, Equilibrium, and Nonequilibrium Thermodynamics"
12:15 pm - 12:30 pm	Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
4:00 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	AI and Machine Learning in MSE: Structure-Property Relationships Discussion Leader:
7:30 pm - 8:10 pm	"AI-Driven Search for Structure-Property Relationships in Functional and Structural Materials"
8:10 pm - 8:30 pm	Discussion
8:30 pm - 9:10 pm	"Applications of Machine Learning to Discover New Materials for Engineering Applications and to Reveal Microstructure-Properties Relationships"
9:10 pm - 9:30 pm	Discussion
Thursday
7:30 am - 8:30 am	Breakfast
8:30 am - 9:00 am	Business Meeting Nominations for the Next Vice Chair(s); Complete the GRC Evaluation Forms; Election of the Next Vice Chair(s)
9:00 am - 12:30 pm	AI and Machine Learning in MSE: Integrating AI into Computational MSE Discussion Leader:
9:00 am - 9:40 am	"The Generative Pretraining Transformers (GPT) of the Material Design and Discovery"
9:40 am - 10:00 am	Discussion
10:00 am - 10:30 am	Coffee Break
10:30 am - 11:10 am	"Efficient Machine-Learning Potentials"
11:10 am - 11:30 am	Discussion
11:30 am - 12:10 pm	"Developing Sub-Microsecond Strategies for Nanocarbon Synthesis: Machine-Learning Potentials as an Enabling Tool"
12:10 pm - 12:30 pm	Discussion
12:30 pm - 1:30 pm	Lunch
1:30 pm - 4:00 pm	Free Time
4:00 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Future of Computational Materials Science and Engineering Discussion Leader:
7:30 pm - 8:10 pm	"Towards Large-Scale Quantum Accuracy Materials Simulations"
8:10 pm - 8:30 pm	Discussion
8:30 pm - 9:10 pm	"Paving the Way for Future Opportunities: How the Materials Genome Initiative has Changed the Materials Community's Approach to Collaboration"
9:10 pm - 9:30 pm	Discussion
Friday
7:30 am - 8:30 am	Breakfast
9:00 am	Departure

Contributors

This material is based upon work supported by the Air Force Office of Scientific Research under award number FA9550-24-1-0006. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the United States Air Force.

This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0024897. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.

Support for this event was provided, in part, by National Institute of Standards and Technology financial assistance award 60NANB24D037

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