In the News

Feb 10, 2012

Molecules from Scratch without the Fiendish Physics

New Scientist

A SUITE of artificial intelligence algorithms may become the ultimate chemistry set. Software can now quickly predict a property of molecules from their theoretical structure. Similar advances should allow chemists to design new...

Jan 31, 2012

Ten million billion and counting

The Economist

In 1961 John F. Kennedy declared that America would put a man on the moon and the space race was officially on. No one ever formally declared a supercomputing race, but Mike Papka, who heads the Argonne Leadership Computing Facility at Argonne National Laboratory near Chicago, points to the...

Jan 31, 2012

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Physical Review Letters

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a nonlinear statistical regression problem of reduced...

Jan 27, 2012

What It'll Take to Go Exascale

Science Magazine

Scientists hope the next generation of supercomputers will carry out a million trillion operations per second. But first they must change the way the machines are built and run.

Using real climate data, scientists at Lawrence Berkeley National Laboratory (LBNL) in California recently ran...

Jan 27, 2012

New Center Developing Computational Bioresearch Tool

Jan 12, 2012

DOE Awards Record Supercomputing Time to UC San Diego, SDSC Researchers


Scientists from the San Diego Supercomputer Center (SDSC) and other areas of the University of California, San Diego, conducting research in physics, computer science, earth science, and engineering, together were awarded an all-time high of more than a quarter billion hours in supercomputing...

Jan 4, 2012

Watering the flops

The Economist

Pete Beckman, who leads Argonne's effort to break the exaflops (a billion billion flops) barrier, says that supercomputing, though of little direct relevance to most computer users, is always the first to grapple with many problems that bedevil hardware in data centres, desktops and mobile...

Dec 29, 2011

Formal Analysis of MPI-based Parallel Programs

Communications of the ACM

Most parallel computing applications in high-performance computing use the Message Passing Interface (MPI) API. Given the fundamental importance of parallel computing to science and engineering research, application correctness is paramount. MPI was originally developed around 1993 by the MPI...

Dec 20, 2011

Congress funds exascale computer

Fierce Government

The Energy Department is set to receive full funding for development of a supercomputer three orders of magnitude more powerful than today's most powerful computer--an exascale computer. Under a set of consolidated spending bills for the current fiscal year known as an omnibus, DOE would be able...

Dec 14, 2011

Artificial Intelligence for Quantum Chemistry

Chemistry World