681 Data-Driven Screening of Chemical and Materials Space

Thursday, November 17, 2016: 12:30 PM - 3:00 PM
Yosemite A (Hilton San Francisco Union Square)
Description:
TBD

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Johannes Hachmann
Email: hachmann@buffalo.edu

Co-Chair:
Andrew L. Ferguson
Email: alf@illinois.edu

- indicates paper has an Extended Abstract file available on the online proceeding.


12:30 PM
(681a) Accurate Property Prediction for Inorganic Materials with Machine Learning
Olexandr Isayev

12:42 PM
(681b) Comparing Molecules and Solids Across Structural and Alchemical Space
Sandip De

12:54 PM
(681c) Discriminative Neural Embeddings of Latent Variable Models for Molecular Property Prediction
Hanjun Dai, Bo Dai and Le Song

1:06 PM
(681d) On-the-Fly Heuristic Reordering Approach to Deterministic Optimization for Qualitative Chemical Property Prediction
Jennifer M. Elward and Berend Christopher Rinderspacher

1:18 PM
(681e) Machine Learning for Predicting Accurate Quantum Chemical Energies
Pavlo O. Dral

1:30 PM
(681f) Deductive and Inductive Modeling of Electronic Properties in the Organic Molecular Design Space
Raghunathan Ramakrishnan

1:42 PM
(681g) Sorting out a Process-Structure-Property Relationship in Polymer Organic Electronics
Nils Persson, Michael McBride, Christopher A. Shartrand, Jye-Chyi Lu, Elsa Reichmanis and Martha A. Grover

1:54 PM
(681h) Application of High Performance Computing and Machine Learning to Accelerate Material Discovery for Energy Capture and Storage
Wesley Beckner and Jim Pfaendtner

2:06 PM
(681i) A Combinatorial Approach for Developing Minimally-Parameterized and Highly-Transferable Density Functionals
Narbe Mardirossian and Martin Head-Gordon
File available
2:18 PM
(681j) Efficient K-Point Grid Generation through the Use of Informatics
Pandu Wisesa and Tim Mueller

2:30 PM
(681k) Machine Generated Coarse-Grained Force-Fields for Efficiently and Effectively Addressing Transferability
Thomas Rosch, Paul Patrone and Frederick R. Phelan Jr.

2:42 PM
(681l) Development of an Inter-Atomic Potential for Molecular Dynamics Simulations of Stanene Using a Genetic Algorithm Based Framework
Mathew Cherukara, Badri Narayanan, Alper Kinaci, Kiran Sasikumar, Maria K. Y. Chan, Ross Harder and Subramanian K.R.S. Sankaranarayanan
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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