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Clean Energy Project team continues to make progress
6 Feb 2015   

Summary
The Clean Energy Project team has added new members and continues to explore exciting facets of the largest quantum chemistry experiment ever conducted. New team members will help expand on the results of the current experiments and make methodological improvements that will improve future research.

Left to right: Gregor Simm, Prof. Ryan Adams, Dipti Jasrasaria, Kewei Li, Martin Forsythe, Dr. Ed Pyzer-Knapp, Prof. Alan Aspuru-Guzik, Kai Trepte, Dr José Miguel Hernández Lobato

Welcome to 2015! The Clean Energy Project (CEP) team is continuing to evolve - as you can see from the picture! We’ve welcomed a new undergraduate, Dipti, and Gregor, who is doing his Masters on placement from ETH Zurich. We are also working closely with Miguel from Ryan Adams’s group to improve our machine learning methods; both are also in this picture. The eagle-eyed amongst you will notice that one of our group members, Trevor, is missing from this photo. He hasn’t left the group; he just couldn’t make the photo because he was involved with an undergraduate conference here at Harvard.

Dipti will be working with Ed on ways of describing crystalline materials in order to predict their electronic transport properties. This is a project that is very close to Ed’s heart, as it allows him to revisit code that he wrote during his PhD!

Gregor is working on a novel calibration method, which will allow us to improve the way that we move between the results predicted by quantum chemistry and those that are experimentally observed. This work is going very well, and we will soon be writing it up into a paper.

Talking of papers, Ed is putting the final touches on a paper in which he investigates the best way to store data from ‘Big Chemistry’ experiments. The Clean Energy Project is the largest database of quantum chemical information that we know of, so it is a great place to learn how best to deal with this type of data, and how chemists might want to access and analyze it.

Kewei and Ed have been making great progress in the area of machine learning. We have written code that will greatly speed up our searches by allowing us to prioritize molecules based on good predictions of how well the molecules will perform as an Organic PhotoVoltaic (OPV). We hope to write this up into a paper soon, and will keep you posted on the progress.

In early January, Ed went to Washington, D.C. to meet up with researchers from across the Materials Genome Project. It was a very successful event, in which we made many new friends. The people we met there were excited about the power of the Clean Energy Project, and amazed at the generosity of our crunchers. We want to reiterate our thanks to all of our World Community Grid crunchers; we simply wouldn’t be able to make anywhere near as much progress without your continued support.

Keep on crunching!
Your Harvard CEP team