23 Oct 2014
By: The Clean Energy Project team
The Clean Energy Project team has an end-of-summer update for all the World Community Grid volunteers. Several changes to the database and work units were put in place over the summer. The team sends a big thank-you to the volunteers who make this work possible, as well as to the lab’s summer students and the departing CEP web developer.
The time has come for another update on the The Clean Energy Project – Phase 2 (CEP) on World Community Grid.
Wow, it has been a busy and productive summer! Our redesign of the database is complete, and all new jobs are being created from, and their results being stored into, the new design. This will give us a much more quickly searchable database, capable of storing a wider variety of data – very exciting! The data that has been produced so far is being parsed into this structure as well, and is also being recompressed using a more efficient algorithm. We estimate that this recompression will save us a significant amount of storage space, meaning we can now store more results than ever!
We were very lucky to have three brilliant students work on the CEP over the summer: Kewei, Trevor and Daniel. They were mainly focused on harnessing the power of machine learning techniques to improve how we generate molecules. Their research was very promising, and we hope to write it up into a paper or two in the near future – well done, guys! In fact, two of them (Kewei and Trevor) have agreed to continue working with us during term time, and we hope to get many more exciting projects done. We will keep you all posted on those as details emerge.
As you have probably seen in the forums, we have had a redesign of the structure of the work units. We want to thank everyone for their patience while we sorted out all the “teething” problems, but they now seem to be working well. The reason for these changes was to allow us to try and move onto slightly different families of molecules which we have identified as being particularly interesting. It is important for the CEP to be constantly updating the molecular libraries so we can really live on the cutting edge, and hopefully discover the next “blockbuster” Organic Photovoltaic molecule (the type of molecule the CEP is looking for). To do this, we have to push up against the limits of what is possible on the grid, and we really appreciate the patience of the crunchers when we occasionally push too hard!
We have also changed the way that we build the molecules for these libraries. This was done in order to prioritize molecules that are more synthesizable (i.e. easier for our experimental friends to make in a lab). This is a win-win, because we are also able to sample a more diverse area of chemical space.
Thanks to all the crunchers and our friends at IBM; without you the project literally would not happen!
We would also like to take a moment to give a big thank you to Carolina Roman-Salgado, our awesome web developer. She is moving to California at the end of September, and so will be leaving the CEP. Carolina has been absolutely fantastic in working with the CEP database and molecularspace.org (where our results are all hosted for public access), and has recently been working on an update, which we hope to release soon. Aside from her brilliant work, we will really miss having Carolina around the office – please don’t wait too long before you come visit, Carolina; you will always be welcome here!
Your Harvard CEP Team
See the full article here.
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