Monday, August 1, 2016

Thoughts from the Gordon Research Conference on Computational Chemistry

Here are some of the things I took away from attenting the GRC on Computational Chemistry

Tweeting
The GRC had very strict "off-the-record" rules to encourage the presentation of unpublished results. However, most speakers devoted at least half their talks to published results and I and others - especially Marc van der Kamp - Tweetet some of these papers under the hashtag #compchemGRC.

Furthermore, I also explicitly waived my "off-the-record" rights at the beginning of my talk and encouraged Tweeting.  I also shared my slides on Twitter - before the conference and immediately before my talk.  Seeing these slides on Twitter, FX Coudert alerted me to the fact that PM6 is now fully implemented in CP2K, which is could be very useful for our work.

Open Access
I talked to a few people about my OA philosophy.  Here is what I put on my CV

"My publication policy since 2012:  If a paper has a shot at high impact journals such as JACS or PNAS then I will submit there. However, the majority of my papers are method development papers, which will be submitted to open access journals such as PLoS ONE or PeerJ as I fail to see a difference in impact between these journals and journals such as Journal of Chemical Theory and Computation and Journal of Computational Chemistry where I used to publish before."

However, it really doesn't have to be an all or nothing decision.  My best advice is one paper at a time.  Just try it once and see what happens.

For me "impact neutrality" has become just as important as OA.  It is so very liberating to just write down what I did and what I found rather than trying to put everything in the best possible light with elaborately constructed "technically-correct-but-not-really-telling-the-whole-story" paragraphs.

Reproduceability
Speakers usually show their "best" work at conferences and precious speaker time is generally not wasted on pitfalls and caveats. It is easy to get the impression that everything is going great for everyone else, while you are struggling with your own projects. Furthermore, when you see something potentially wonderful that you want to try but you just know from experience that it won't be so easy as the speaker makes it sound and, in fact, will be hard to reproduce from the published papers alone. (This is no reflection on any one particular speaker at the conference).

This general sentiment was shared by a number of people I talked to.  It's not a new problem but I do believe it is a  growing one in part because research projects are getting more complex making it nearly impossible to describe all steps in sufficient detail to make it reproduceable. The only solution is, in my opinion, to make everthing available as supplementary material. Tar the whole thing - input files, output files, submission and analysis scripts, spreadsheets, etc - and put it on a server such as Figshare.

Funding
The usual conference conversation starts with "Hey X, how are things going?", "Oh, fine, and you?", "Oh, fine."  But one person responded "Writing a lot of proposals and getting them rejected."  I really appreciated this honesty, and it makes me feel less bad about my own rejections. A few weeks ago I had a similar talk with another colleagues about the possibility of having no PhD students in the not-too-distant future and how this affects the choice of research projects one can take on.  I think a lot of scientists are going through the same type of thing and it is important to be open about it.

Co-vice chair election (This will only make sense to people who were at the meeting, and that's fine)
A few people asked me why I effectively withdrew from consideration just before the vote. The short answer is that it didn't know for sure who else was running, nor that the candidates would be split up in two group, until that morning. Had I thought a little faster, I probably could have gotten my name removed just in time. But I am not a fast thinker at the best of times and certainly not at 8:30 am.

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