Wednesday April 12: On-The-Fly Heuristic Reordering Approach to Deterministic Optimization For Qualitative Chemical Property Prediction

Speaker

B. Christopher Rinderspacher
Army Research Laboratory

Title

On-The-Fly Heuristic Reordering Approach to Deterministic Optimization For Qualitative Chemical Property Prediction

Location

Wednesday, April 12th
1-2pm
307 Eberly Hall

Abstract

Chemical optimization and design affords current and future researchers the ability to harness the potential of chemical space towards the fast and efficient discovery of novel materials. In the present work, a multi-constraint deterministic optimization technique based on the on-the-fly heuristic reordering of chemical subspace has been developed and used towards materials discovery in several systems of interest. The competitive advantage of the deterministic optimization method results from the combination of fast computational techniques and innovative design algorithms which allow for intelligent screening of a large number of chemical compounds within a reasonable computational time.  A family of search algorithms has been used to approach the problem of navigating chemical subspace, including general base line search and general base gradient local search techniques. Because ideal ordering of the chemical subspace is not known, measures must be taken to ensure that the space is being sampled properly. There are several strategies utilized in this work to ensure this requirement is being satisfied. First, optimization algorithms based on heuristic reordering of the chemical subspace are developed to assist and direct the optimization procedure. The heuristic reordering algorithms play an essential role in optimization efficiency and each heuristic scheme has been uniquely developed as an effort to further enhance the subspace sampling. Each of these algorithms have been benchmarked and tested for their performance with respect to candidate structure discovery. In addition, to further combat the potential subspace sampling partiality, a binary entropic, enhanced sampling approach has been employed. This technique allows for generation and searching of structures which are chemically maximally different from the local best candidate structure. This is advantageous because a larger breadth of space is able to be sampled in an equally efficient manner. This method has been applied to several systems of interest including high-hyperpolarizability materials, energetic materials and optically switchable materials. Detailed analysis was performed for each of these systems and qualitative structure property relationships were determined.

2017 International Summer School on HPC Challenges in Computational Sciences

Graduate students and postdoctoral scholars from institutions in Canada, Europe, Japan and the United States are invited to apply for the eighth International Summer School on HPC Challenges in Computational Sciences, to be held June 25 to 30, 2017, in Boulder, Colorado, United States of America.

Applications are due March 6, 2017. The summer school is sponsored by Compute/Calcul Canada, the Extreme Science and Engineering Discovery Environment (XSEDE) with funds from the U.S. National Science Foundation, the Partnership for Advanced Computing in Europe (PRACE) and the RIKEN Advanced Insti­tute for Computational Science (RIKEN AICS).

For more information click here

Parameter Estimation and Uncertainty Quantification for Dynamical Systems

March 5-6, 2017


Overview:

  • The workshop will address resent recent results on topics revolving around the characterization and reduction of uncertainties connected with differential equation model development and assimilation of data, parameter estimation and identification, probabilistic DE integration and trajectory prediction, and associated applications.
  • The workshop will be held in the University Club, 123 University Place, Pittsburgh, PA 15260, located on the campus of the University of Pittsburgh.

Speakers:

  • Daniela Calvetti (Case Western University)
  • David Campbell (Simon Fraser University, Canada)
  • Oksana Chkrebtii (Ohio State University)
  • Marisa Eisenberg (University of Michigan)
  • Louis Ellam (Warwick University, UK)
  • Brian Hunt (University of Maryland)
  • Youssef Marzouk (MIT)
  • Mette Olufsen (North Carolina State University)
  • Timothy Sauer (George Mason University)
  • Cosma Shalizi (Carnegie Mellon University)
  • Ralph Smith (North Carolina State University)
  • David Swigon (University of Pittsburgh)
  • Catalin Trenchea (University of Pittsburgh)
  • Eberhard Voit (Georgia Tech University)
  • Hulin Wu (University of Texas Health Center at Houston)

Registration:

  • There is no registration fee but all attendees must register prior to the event via this online form

ARC 2017 – Advancing Research through Computing

Downtown Pittsburgh (image courtesy of Mehdi B. Nik)

Downtown Pittsburgh (image courtesy of Mehdi B. Nik)

Thursday, March 2nd, 2017

University Club

University of Pittsburgh

Registration is now open!  Click to register and get poster submission guidelines

The Center for Simulation and Modeling is pleased to host the third annual symposium on Research Computing.  The symposium will consist of invited lectures that cover Urban Computing and Machine Learning aimed at a general audience including scientists and engineers.

Click here for the detailed speaking schedule and program.


Keynote Speaker: Charlie Catlett, Director of the Urban Center for Computation and Data


Plenary Speaker: Manuela Veloso, University Professor Head, Machine Learning Department, Carnegie Mellon University


Additional Invited Talks:


Symposium at a Glance – Thursday, March 2:

TIME

DESCRIPTION

LOCATION

8:20 AM – 11:35 AM Keynote and invited talks University Club, Ballroom A
11:35 – 1:00 P.M. Lunch Pitt’s campus
1:00 PM – 4:00 PM Plenary and invited talks University Club, Ballroom A
4:00 PM – 5:30 PM Poster Session University Club, Conference Room A
5:30 PM – 7:30 PM Symposium Dinner University Club, Ballroom A

Click here for the detailed speaking schedule and program.


The symposium is open and free of charge to any academic participant.  Interested parties from private industry/corporations may register for the symposium at no charge, and are welcome to attend the banquet for a fee.  Please contact Wendy Janocha if interested.

Last year’s symposium, http://www.sam.pitt.edu/arc2015/