2016 AIChE Annual Meeting

Session: Data-Driven Screening of Chemical and Materials Space

TBD

Chair

Hachmann, J., University at Buffalo, SUNY

Co-Chair

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

Presentations

12:30 PM

(681a) Accurate Property Prediction for Inorganic Materials with Machine Learning
Isayev, O.

12:42 PM

(681b) Comparing Molecules and Solids Across Structural and Alchemical Space
De, S.

12:54 PM

(681c) Discriminative Neural Embeddings of Latent Variable Models for Molecular Property Prediction
Dai, H., Dai, B., Song, L.

01:06 PM

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

01:18 PM

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

01:30 PM

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

01:42 PM

(681g) Sorting out a Process-Structure-Property Relationship in Polymer Organic Electronics
Persson, N., McBride, M., Lu, J. C., Reichmanis, E., Grover, M., Shartrand, C. A.

01:54 PM

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

02:06 PM

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

02:18 PM

(681j) Efficient K-Point Grid Generation through the Use of Informatics
Wisesa, P., Mueller, T.

02:30 PM

(681k) Machine Generated Coarse-Grained Force-Fields for Efficiently and Effectively Addressing Transferability
Rosch, T., Patrone, P., Phelan, F. Jr.

02:42 PM

(681l) Development of an Inter-Atomic Potential for Molecular Dynamics Simulations of Stanene Using a Genetic Algorithm Based Framework
Cherukara, M., Narayanan, B., Kinaci, A., Sasikumar, K., Chan, M. K. Y., Harder, R., Sankaranarayanan, S. K. R. S.