In the last few months I followed with growing interest the recent developments of computational sciences, and I felt compelled to raise a warning, which becomes a call for engagement to the entire In Silico Medicine community.
At risk of oversimplifying, with the launch of the EuroHPC initiative the European Commission has made a clear move toward two directions: exascale computing (development and effective use of new computer systems capable of 10^18 floating point operations per second) and quantum computing (use of quantum phenomena to perform computation).
Because of the strategic nature of this initiative, all computational sciences are slowly being divided into those that are considered computationally-intensive, and those that are not: to the first will be asked to contribute to the definition of the specifications of these new exascale and quantum computing system (codesign); as part of this they most likely will receive dedicated funding, directly of by earmarking funding for solutions that exploit high performance computing (HPC), as we already saw in some Covid-related call in H2020. I am less familiar with the other regions of the world, but my impression is that the political agenda around the strategic value of HPC is the same in USA, China, Japan, India, etc. Thus, I dare to say that probably the same trend is being observed everywhere.
There are some domains that are unquestionably seen as HPC science: Weather, Climatology and solid Earth Sciences; Astrophysics, High-Energy Physics and Plasma Physics; Materials Science, Chemistry and Nanoscience. When we look at Life Sciences and Medicine, the picture is blurred: there is a clear case for molecular simulations, but much less clarity for single-cell system biology, and even less for system physiology. In Silico Medicine, intended as the clinical and industrial application of computational biomedicine methods, is in my opinion at the present far from making a clear case for being and HPC Scientific domain. 2013 Chemistry Nobel Prize was given to a group of computational chemists; it will take still some decades before we can expect a medicine noble prize by a computational researcher.
Having worked in this field from its beginnings 20 years ago, I can understand why most of the in silico medicine researchers see the computational challenge as an immaterial detail: as community our main focus is still on the credibility in the clinical and regulatory context of our predictions.
But I am worried that if we lose this train, it might take a long while before another pass. I think that as we prepare for Horizon Europe or for the next round of NIH and NSF funding, we need to start thinking seriously where is the added-value of porting our applications to HPC architectures, and to develop a HPC Science research agenda where scalability is key. We need to think grand science, from a computational point of view. And we need to pursue computational grand challenges: can we simulate a phase III clinical trial by running 1000 patient-specific models? Can we model all cells in a whole tumour? Can we model the electrophysiology of all the cardiomyocytes in a human heart? Can we couple a whole fluid-electro-mechanical model of the heart with a full fluid-chemo-mechanical model of the lungs?
Another thing we need to start to work as a community is the idea of the Virtual Physiological Human. There is a funny story here: soon after the term was coined in 2005, we started to defend by those who were asking: Are you planning capture the entire human physiology in a single computer model? At that time of course the answer was no, not even close. But I think that now this idea should be brought back, if not as a feasible goal any time soon, at least as something to aim to. We have great models for the bones, joints and muscles; for the heart; for the pancreas, for the liver; for the lungs. Can we aim to a neuromusculoskeletal model of human movement? Or a cardiovasculorespiratory model of the body oxygenation dynamics?
This is a grand challenge for our community, and I call you all to arms. Make sure all those who are thinking in this direction, seniors and juniors, join the #Scalability channel:
https://insilicoworld.slack.com/archives/C0151M02TA4
if you click the link and you get a message saying that you are not a member yet, follow this other link and request to join:
http://insilico.world/scalability-support-channel/
I also ask all of you to start posting your scalability challenges. If you do not have any, this means you are not thinking big enough, so try again :-).
We need to get as soon as possible a good representation of what are the HPC needs for the In Silico Medicine community, and joining the #Scalability channel is the most effective way. As a bonus, the top HPC experts in Europe who are partners in the CompBioMed Centre of Excellence will be happy to share their wisdom with you through the same channel and help you to address your scalability issues in the most effective way.
