2016 AIChE Annual Meeting

Session: Data-Driven Screening of Chemical and Materials Space

TBD

Chair

Johannes Hachmann, University at Buffalo, SUNY

Co-Chair

Andrew L. Ferguson, University of Illinois at Urbana-Champaign

Presentations

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, Le Song

01:06 PM

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

01:18 PM

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

01:30 PM

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

01:42 PM

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

01:54 PM

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

02:06 PM

(681i) A Combinatorial Approach for Developing Minimally-Parameterized and Highly-Transferable Density Functionals
Martin Head-Gordon, Narbe Mardirossian

02:18 PM

(681j) Efficient K-Point Grid Generation through the Use of Informatics
Pandu Wisesa, Tim Mueller

02:30 PM

(681k) Machine Generated Coarse-Grained Force-Fields for Efficiently and Effectively Addressing Transferability
Thomas Rosch, Paul Patrone, Frederick Phelan

02:42 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, Subramanian K.R.S. Sankaranarayanan