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Symposium F.MT04 : Using Machine Learning and Multiscale Modeling to Study Soft Materials and Interfaces

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Symposium Organizers

Sanket Deshmukh, Virginia Tech
Alexander Alexeev, Georgia Institute of Technology
Anne-Virginie Salsac, Université de Technologie de Compiègne
Emanuela Zaccarelli, Consiglio Nazionale delle Ricerche

Symposium Support

Silver
Lam Research
F.MT04.01: Soft Polymeric Materials
Session Chairs
Available on demand
F-MT04

Available on demand - *F.MT04.01.01
Coarse-Grained Modeling of Solid Polymer Electrolytes and Ion Conduction

Lisa Hall1

The Ohio State University1

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F.MT04.02: Colloidal Materials and Interfaces and Nano
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F-MT04

Available on demand - F.MT04.02.02
Exploring Behavior of Compressed Microgel Suspensions Using Mesoscale Simulations

Svetoslav Nikolov1,Alberto Fernandez-Nieves1,2,3,Alexander Alexeev1,2

Georgia Institute of Technology1,University of Barcelona2,ICREA-Institucio Catalana de Recerca i Estudis Avancats3

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F.MT04.03: Computational Methods and Models
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F-MT04

Available on demand - *F.MT04.03.01
Multiscale, Multiphysics Modeling of Rigid Polyurethane Foams

Valeriy Ginzburg1,Huikuan Chao1,Irfan Khan1,Steven Arturo1,Jerome Claracq2,Asjad Shafi1,Weijun Zhou1,Mirella Coroneo3,Kshitish Patankar1,Michael Desanker1,Quan Yuan1,Chi-Wei Tsang1,Paul Gillis1

Dow Chemical Co1,Dow Benelux B.V.2,DOW ITALIA S.R.L.3

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F.MT04.04: Biological and Bioinspired Materials
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F-MT04

Available on demand - *F.MT04.04.01
Soft and Biological Materials Design via Cyber-Enabled Computational Methods

Meenakshi Dutt1

Rutgers, The State University of New Jersey1

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F.MT04.05: Machine Learning
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F-MT04

Available on demand - *F.MT04.05.01
Interpretable Machine Learning for Structure/Property Relationships of Graphene Oxide Nanomaterials

Amanda Barnard1,Benyamin Motevalli2,Bronwyn Fox3

The Australian National University1,CSIRO2,Swinburne University of Technology3

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F.MT04.06: Self-Assembly in Soft Materials
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F-MT04

Available on demand - *F.MT04.06.02
Self-Directed Self-Assembly

Alfredo Alexander-Katz1,Hejin Huang1

Massachusetts Institute of Technology1

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F.MT04.07: Poster Session: Using Machine Learning and Multiscale Modeling to Study Soft Materials and Interfaces
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F-MT04

Available on demand - F.MT04.07.01
Synthesis of Si Block-Containing Gradient Block Copolymer with Increased Assembly Kinetics via Systematic Homopolymer Control for the Fabrication of a Perpendicular Lamellar Pattern

Yemin Park1,Seung Won Song1,Yeon Sik Jung1

Korea Advanced Institute of Science and Technology1

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Available on demand - F.MT04.07.05
Machine Learning Approach to Long Time Step Molecular Dynamics for Hard Sphere Systems

Ka Chun Chan1

Karlsruhe Institute of Technology1

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Available on demand - F.MT04.07.06
Late News: High Throughput Prediction of Stress-Strain Curve of Thermoplastic Elastomer Model Block Copolymers by Combining Hierarchical Simulation and Deep Learning

Takeshi Aoyagi1

National Institute of Advanced Industrial Science and Technology1

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Available on demand - F.MT04.07.07
Late News: AI-Guided Coarse-Graining for More Efficient Modeling of SARS-CoV-2 Spike Glycoprotein

Ziji Zhang1,David Zhang2,Aditya Narayanan3,Aditya Ramabadran4,Marcia Simon1,Miriam Rafailovich1,Yuefan Deng1,Peng Zhang1

Stony Brook University, The State University of New York1,Fremont High School2,College Station High School3,Lynbrook High School4

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Available on demand - F.MT04.07.09
Late News: Mesoscale Modeling of Controlled Erosion of Tetra-Arm Polyethylene Glycol Based Nanogels

Eric Miller1,Vaibhav Palkar1,Olga Kuksenok1

Clemson University1

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F.MT04.02: Colloidal Materials and Interfaces and Nano
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F-MT04

Available on demand - F.MT04.02.04
Development of Non-Bonded Interaction Parameters Between Molybdenum Disulfide and Water

Abhishek Sose1,Samrendra Singh1,Preeya Achari1,Sanket Deshmukh1

Virginia Tech1

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - *F.MT04.01.02
Molecular Modeling Discloses a Protein-Like Dynamical Transition in Non-Biological Macromolecules

Letizia Tavagnacco1

Sapienza University of Rome1

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F.MT04.03: Computational Methods and Models
Session Chairs
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F-MT04

Available on demand - *F.MT04.03.02
Molecular Latent Space Simulators

Andrew Ferguson1,Hythem Sidky1,Wei Chen2

The University of Chicago1,University of Illinois at Urbana-Champaign2

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F.MT04.04: Biological and Bioinspired Materials
Session Chairs
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F-MT04

Available on demand - *F.MT04.04.02
Curvature and De-Mixing in Asymmetric Bilayers—Effect of Protein Inclusions

Durba Sengupta1,Shikha Prakash1

National Chemical Laboratory1

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F.MT04.05: Machine Learning
Session Chairs
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F-MT04

Available on demand - *F.MT04.05.03
AI Guided Materials Discovery and Design

Subramanian Sankaranarayanan1,2

Argonne National Laboratory1,University of Illinois at Chicago2

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F.MT04.06: Self-Assembly in Soft Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.06.03
Multifarious Assemblies Designed Through Linker-Mediated Interaction of Colloidal Particles

James Stahley1,Mehdi Zanjani1

Miami University1

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F.MT04.02: Colloidal Materials and Interfaces and Nano
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F-MT04

Available on demand - F.MT04.02.05
Computational Modeling of MDI Additives in SBS-Modified Asphalt

Jocelyn Ting1,Eesha Khare1,Kai Jin1,Markus Buehler1

Massachusetts Institute of Technology1

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F.MT04.06: Self-Assembly in Soft Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.06.04
Advances in DPD Simulations for Block Copolymer Self-Assembly

Hejin Huang1,Alfredo Alexander-Katz1

Massachusetts Institute of Technology1

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.04
Simulating Hydrodynamic Interactions in Topologically Complex Polymers

Phillip Rauscher1,Stuart Rowan1,Juan de Pablo1

The University of Chicago1

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F.MT04.02: Colloidal Materials and Interfaces and Nano
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F-MT04

Available on demand - F.MT04.02.06
Temperature and Humidity Triggered Framework Heterogeneity and Disorder and Its Impact on Catalytic Activity of 2D Metal-Organic Frameworks

Mohammad Reza Momeni Taheri1,Zeyu Zhang1,Farnaz A. Shakib1

New Jersey Institute of Technology1

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F.MT04.03: Computational Methods and Models
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F-MT04

Available on demand - F.MT04.03.03
Accuracy of Classical Potentials for Polyethylene Structures Away from Equilibrium

Keara Frawley1,Lihua Chen1,Huan Tran1,Naresh Thadhani1,Rampi Ramprasad1

Georgia Institute of Technology1

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F.MT04.04: Biological and Bioinspired Materials
Session Chairs
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F-MT04

Available on demand - *F.MT04.04.03
Tuning the LCST-Like Transition of Elastin-Like-Peptide (ELP) and Conjugates of ELP to Collagen-Like-Peptide (CLP) Using ELP Sequence and Composition

Arthi Jayaraman1,Phillip Taylor1

University of Delaware1

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F.MT04.05: Machine Learning
Session Chairs
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F-MT04

Available on demand - *F.MT04.05.04
Hiding in a Fluid—Autonomously Revealing Hidden Local Structures in Colloidal Systems

Laura Filion1

University of Utrecht1

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F.MT04.06: Self-Assembly in Soft Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.06.05
Design of Porous Materials by Self-Assembly of Isotropically DNA-Functionalized Particles

Runfang Mao1,Jeetain Mittal1

lehigh university1

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.06
Atomistic Resolution of the Effects of Charge Density on Polyelectrolyte Brush Microstructure via Molecular Dynamics Simulations

Harnoor Sachar1,Turash Pial1,Bhargav Chava1,Siddhartha Das1

University of Maryland1

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F.MT04.03: Computational Methods and Models
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F-MT04

Available on demand - F.MT04.03.04
Photocycloreversions within Confined Environments of Single Polymer Chains

Modan Liu1,Wolfgang Wenzel1,Hendrik Frisch2

Karlsruhe Institute of Technology1,Queensland University of Technology2

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F.MT04.04: Biological and Bioinspired Materials
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F-MT04

Available on demand - F.MT04.04.04
Melanin-Based Materials as Biocompatible Mixed Conductors

Micaela Matta1,Alessandro Troisi1

University of Liverpool1

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F.MT04.05: Machine Learning
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F-MT04

Available on demand - F.MT04.05.06
Multi-Resolution Convolutional Neural Networks for Inverse Problems

Feng Wang1,2,Alberto Eljarrat2,Johannes Müller2,Trond Henninen1,Rolf Erni1,Christoph Koch2

EMPA1,Institut für Physik,2

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.07
Atomistically Resolved Electroosmotic Transport in Polyelectrolyte Brush Grafted Nanochannels

Siddhartha Das1,Turash Pial1,Harnoor Sachar1,Parth Desai1

University of Maryland1

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F.MT04.03: Computational Methods and Models
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F-MT04

Available on demand - F.MT04.03.05
Multi-Scale Modelling and Decision Making in Industrial Applications of Soft Materials Using FORCE

Frank Longford1,Sean Parsons1,Petr Kungurtsev1

Enthought1

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F.MT04.04: Biological and Bioinspired Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.04.05
Structure-Mechanical Behavior Relation for the Facet Capsule Ligament via Multiscale Modeling

Jacob Merson1,Catalin Picu1

Rensselaer Polytechnic Institute1

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F.MT04.05: Machine Learning
Session Chairs
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F-MT04

Available on demand - F.MT04.05.07
Understanding Nanoscale Adhesion via Machine Learning on Topology-Adhesion Correlated Data

Yijie Jiang1,Nava Raj Khatri1,Xin Ji2

University of North Texas1,Thomas Jefferson University Hospital2

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.08
Multiscale Modeling of Polymer Nanocomposite Interphase

Boran Ma1,Yilong Zhou1,Gaurav Arya1,L. Catherine Brinson1

Duke University1

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F.MT04.03: Computational Methods and Models
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F-MT04

Available on demand - F.MT04.03.06
En-to-End Differentiable Molecular Simulations for Control and Learning

Simon Axelrod1,2,Wujie Wang1,Rafael Gomez-Bombarelli1

Massachusetts Institute of Technology1,Harvard University2

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F.MT04.04: Biological and Bioinspired Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.04.06
Quantum Multifractality in Thermal Conduction Across Random Interfaces

Taishan Zhu1,Giuseppe Romano1,Martin Ostoja-Starzewski2,Jeffrey Grossman1

Massachusetts Institute of Technology1,University of Illinois at Urbana-Champaign2

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F.MT04.05: Machine Learning
Session Chairs
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F-MT04

Available on demand - F.MT04.05.09
Frequency-Dependent Dielectric Constant Prediction of Polymers Using Machine Learning

Lihua Chen1,Rampi Ramprasad1

Georgia Institute of Technology1

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.09
High-Throughput Screening for Separation of H2 and CH4 in Functionalized IRMOF-1 Type Metal-Organic Frameworks Membranes

Fangxi Wang1,Abhishek Sose1,Samrendra Singh1,Sanket Deshmukh1

Virginia Tech1

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F.MT04.03: Computational Methods and Models
Session Chairs
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F-MT04

Available on demand - F.MT04.03.07
REACTER—A Heuristic Method for Reactive Molecular Dynamics

Jacob Gissinger1,Benjamin Jensen1,Kristopher Wise1

NASA Langley Research Center1

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F.MT04.05: Machine Learning
Session Chairs
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F-MT04

Available on demand - F.MT04.05.11
Phase Separation of Binary Mixture from a Data-Driven Approach

Joydeep Munshi1,Ganesh Balasubramanian1

Lehigh University1

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.10
Thermal Gradient Driven Transport in Brush Functionalized Nanochannels

Vishal Sankar Sivasankar1,Harnoor Sachar1,Sai Ankit Etha1,Siddhartha Das1

University of Maryland1

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F.MT04.03: Computational Methods and Models
Session Chairs
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F-MT04

Available on demand - F.MT04.03.08
A High-Throughput Multi-Scale Infrastructure for Automating Materials Science Computations

Rasha Atwi1,Matthew Bliss1,Nav Nidhi Rajput1

Tufts University1

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F.MT04.05: Machine Learning
Session Chairs
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F-MT04

Available on demand - F.MT04.05.12
Prediction of Defect Locations in Graphene Using Machine Learning

Bowen Zheng1,Grace Gu1

UC Berkeley1

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.11
Three-Dimensional Constitutive Model for Shear Thickening Gel and Its Applications

Jinsu Kim1,Yeonsong Kim1,Woong-Ryeol Yu1

Seoul National University1

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F.MT04.03: Computational Methods and Models
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F-MT04

Available on demand - F.MT04.03.09
Chemcial Potential Differences in Small Systems

Vilde Bråten1,Øivind Wilhelmsen1,2,Sondre Kvalvåg Schnell1

Norwegian University of Science and Technology1,Sintef2

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F.MT04.05: Machine Learning
Session Chairs
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F-MT04

Available on demand - F.MT04.05.13
Polymer Property Prediction and Design Through Multi-Task Learning

Christopher Kuenneth1,Lihua Chen1,Huan Tran1,Chiho Kim1,Arunkumar Rajan1,Rampi Ramprasad1

Georgia Institute of Technology1

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.12
Molecular Mechanism of Gas Separation Through Polymer-Metal Organic Framework (MOF) MMMs

Abhishek Sose1,Fangxi Wang1,Sanket Deshmukh1

Virginia Tech1

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F.MT04.05: Machine Learning
Session Chairs
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F-MT04

Available on demand - F.MT04.05.14
Probing the Complexity of Coarse Grained Potentials with Gaussian Process Regression

Blake Duschatko1,Jonathan Vandermause1,Nicola Molinari1,Boris Kozinsky1

Harvard University1

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F.MT04.01: Soft Polymeric Materials
Session Chairs
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F-MT04

Available on demand - F.MT04.01.14
Late News: Meso Scale Modelling of Crystallizing Polymer Films—From Processing to Imaging

Balaji Sesha Sarath Pokuri1,Kiran Vaddi2,Saurabh Kumar1,Guoyan Zhang3,Enrique Gomez3,Olga Wodo2,Baskar Ganapathysubramanian1

Iowa State University1,State University of New York at Buffalo2,The Pennsylvania State University3

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F.MT04.05: Machine Learning
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F-MT04

Available on demand - F.MT04.05.15
Accelerated Discovery of Dielectric Polymer Materials Using Graph Attention Neural Networks

Pankaj Rajak1,Ankit Mishra2,Ekin Dogus Cubuk3,Ajinkya Deshmukh4,Yang Cao4,Greg Sotzing4,Rajiv Kalia2,Aiichiro Nakano2,Rampi Ramprasad5,Priya Vashishta2

Argonne National Laboratory1,University of Southern California2,Google Inc3,University of Connecticut4,Georgia Institute of Technology5

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Available on demand - F.MT04.05.16
Tensor-Field Molecular Dynamics—An Uncertainty-Aware, Scalable and Accurate Deep Learning Model of Interatomic Force-Fields for Reactive Dynamics Simulations

Simon Batzner1,2,Lixin Sun1,Tess Smidt3,Boris Kozinsky1

Harvard University1,Massachusetts Institute of Technology2,Lawrence Berkeley National Laboratory3

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Available on demand - F.MT04.05.17
Machine Learning and Multiscale Modeling Based Prediction of Electronic Properties of PEDOT:PSS

Pascal Friederich2,Salvador Léon1,Patrick Reiser2,Loïc Roch3,Alán Aspuru-Guzik4

Universidad Politécnica de Madrid1,Karlsruhe Institute of Technology2,ChemOS3,University of Toronto4

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Available on demand - F.MT04.05.18
Predicting the Long-Time Creep Dynamics of Colloidal Gels from Their Static Structure by Machine Learning

Mathieu Bauchy1,Han Liu1

University of California, Los Angeles1

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Available on demand - F.MT04.05.19
Physics-Guided Machine Learning Model of Lithium-Ion Battery Systems Involving Multiple Physics, Scales and Phases

Juner Zhu1,Wei Li1,Tomasz Wierzbicki1,Martin Bazant1

Massachusetts Institute of Technology1

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Available on demand - F.MT04.05.21
Late News: High-Throughput Exploration of Materials-Phase Diagram Maps in Multi-Component Organic Blends

Kiran Vaddi1,Balaji Sesha Sarath Pokuri2,Baskar Ganapathysubramanian2,Olga Wodo1

University at Buffalo1,Iowa State University of Science and Technology2

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2020-12-02   Show All Abstracts

Symposium Organizers

Sanket Deshmukh, Virginia Tech
Alexander Alexeev, Georgia Institute of Technology
Anne-Virginie Salsac, Université de Technologie de Compiègne
Emanuela Zaccarelli, Consiglio Nazionale delle Ricerche

Symposium Support

Silver
Lam Research
F.MT04.08: Live Keynote I: Using Machine Learning and Multiscale Modeling to Study Soft Materials and Interfaces
Session Chairs
Sanket Deshmukh
Emanuela Zaccarelli
Wednesday AM, December 02, 2020
F.MT04

11:30 AM - *F.MT04.01.01
Coarse-Grained Modeling of Solid Polymer Electrolytes and Ion Conduction

Lisa Hall1

The Ohio State University1

Show Abstract

11:45 AM - F.MT04.08
.


Show Abstract

11:46 AM - *F.MT04.01.02
Molecular Modeling Discloses a Protein-Like Dynamical Transition in Non-Biological Macromolecules

Letizia Tavagnacco1

Sapienza University of Rome1

Show Abstract

12:01 PM - F.MT04.08
Open Discussion


Show Abstract

12:18 PM - *F.MT04.03.01
Multiscale, Multiphysics Modeling of Rigid Polyurethane Foams

Valeriy Ginzburg1,Huikuan Chao1,Irfan Khan1,Steven Arturo1,Jerome Claracq2,Asjad Shafi1,Weijun Zhou1,Mirella Coroneo3,Kshitish Patankar1,Michael Desanker1,Quan Yuan1,Chi-Wei Tsang1,Paul Gillis1

Dow Chemical Co1,Dow Benelux B.V.2,DOW ITALIA S.R.L.3

Show Abstract

12:33 PM - F.MT04.08
.


Show Abstract

12:34 PM - *F.MT04.03.02
Molecular Latent Space Simulators

Andrew Ferguson1,Hythem Sidky1,Wei Chen2

The University of Chicago1,University of Illinois at Urbana-Champaign2

Show Abstract

12:49 PM - F.MT04.08
.


Show Abstract

12:50 PM - *F.MT04.04.01
Soft and Biological Materials Design via Cyber-Enabled Computational Methods

Meenakshi Dutt1

Rutgers, The State University of New Jersey1

Show Abstract

2020-12-03   Show All Abstracts

Symposium Organizers

Sanket Deshmukh, Virginia Tech
Alexander Alexeev, Georgia Institute of Technology
Anne-Virginie Salsac, Université de Technologie de Compiègne
Emanuela Zaccarelli, Consiglio Nazionale delle Ricerche

Symposium Support

Silver
Lam Research
F.MT04.09: Live Keynote II: Using Machine Learning and Multiscale Modeling to Study Soft Materials and Interfaces
Session Chairs
Alexander Alexeev
Sanket Deshmukh
Thursday PM, December 03, 2020
F.MT04

3:00 PM - *F.MT04.04.02
Curvature and De-Mixing in Asymmetric Bilayers—Effect of Protein Inclusions

Durba Sengupta1,Shikha Prakash1

National Chemical Laboratory1

Show Abstract

3:15 PM - F.MT04.09
.


Show Abstract

3:16 PM - *F.MT04.04.03
Tuning the LCST-Like Transition of Elastin-Like-Peptide (ELP) and Conjugates of ELP to Collagen-Like-Peptide (CLP) Using ELP Sequence and Composition

Arthi Jayaraman1,Phillip Taylor1

University of Delaware1

Show Abstract

3:31 PM - F.MT04.09
.


Show Abstract

3:32 PM - *F.MT04.05.01
Interpretable Machine Learning for Structure/Property Relationships of Graphene Oxide Nanomaterials

Amanda Barnard1,Benyamin Motevalli2,Bronwyn Fox3

The Australian National University1,CSIRO2,Swinburne University of Technology3

Show Abstract

3:47 PM - F.MT04.09
.


Show Abstract

3:48 PM - *F.MT04.05.03
AI Guided Materials Discovery and Design

Subramanian Sankaranarayanan1,2

Argonne National Laboratory1,University of Illinois at Chicago2

Show Abstract

4:03 PM - F.MT04.09
.


Show Abstract

4:04 PM - *F.MT04.05.04
Hiding in a Fluid—Autonomously Revealing Hidden Local Structures in Colloidal Systems

Laura Filion1

University of Utrecht1

Show Abstract

4:19 PM - F.MT04.09
.


Show Abstract

4:20 PM - *F.MT04.06.02
Self-Directed Self-Assembly

Alfredo Alexander-Katz1,Hejin Huang1

Massachusetts Institute of Technology1

Show Abstract

4:35 PM - F.MT04.09
.


Show Abstract

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