Last month, students from the field of Computer Sciences, Engineering and others related to HPC (Physics & Material Sciences, Biology/Bioinformatics, Finance, etc), gathered for six days in Cartagena de Indias, Colombia, for the SC-Camp, where they had the chance to learn more about Super Computing and Distributed Systems. The week was filled with courses with focus on practical sessions, keynotes and a collaborative project.

As such, the aim of the SC-Camp was to give undergraduate and master students state-of-the-art lectures and programming practical sessions about High Performance and Distributed Computing topics.

SC-Camp is an itinerant school, which means that every year t will take HPC knowledge to a different place. This was the first time, since the Covid-19 pandemic, the SC-Camp took place in person.

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In Life Sciences, HPC advancements can improve different areas:

• a reduced time to scientific discovery;
• the ability of generating predictions necessary for precision medicine;
• new healthcare and genomics-driven research approaches;
• the processing of huge datasets for deep and machine learning;
• the optimization of modeling, such as Computer Aided Drug Design (CADD);
• enhanched security and protection of healthcare data in HPC environments, in compliance with European GDPR regulations;
• management of massive amount of data for example for clinical trials, drug development and genomics data analytics.

The outbreak of COVID-19 has further accelerated this progress from different points of view. Some European projects aim at reusing known and active ingredients to prepare new drugs as contrast therapy against COVID disease [Exscalate4CoV, Ligate], while others focus on the management and monitoring of contagion clusters to provide an innovative approach to learn from SARS-CoV-2 crisis and derive recommendations for future waves and pandemics [Orchestra].

The ability to deal with massive amounts of data in HPC environments is also used to create databases with data from nucleic acids sequencing and use them to detect allelic variant frequencies, as in the NIG project [Nig], a collaboration with the Network for Italian Genomes. Another example of usage of this capability is the set-up of data sharing platform based on novel Federated Learning schemes, to advance research in personalised medicine in haematological diseases [Genomed4All].

Supercomputing is widely used in Drug Design (the process of finding medicines for disease for which there are no or insufficient treatments), with many projects active in this field just like RISC2.

Sometimes, when there is no previous knowledge of the biological target, just like what happened with COVID-19, discovering new drugs requires creating from scratch new molecules [Novartis]. This process involves billion dollar investments to produce and test thousands of molecules and it usually has a low success rate: only about 12% of potential drugs entering the clinical development are approved [Engitix]. The whole process from identifying a possible compound to the end of the clinical trial can take up to 10 years. Nowadays there is an uneven coverage of disease: most of the compounds are used for genetic conditions, while only a few antiviral and antibiotics have been found.

The search for candidate drugs occurs mainly through two different approaches: high-throughput screening and virtual screening. The first one is more reliable but also very expensive and time consuming: it is usually applied when dealing with well-known targets by mainly pharmaceutical companies. The second approach is a good compromise between cost and accuracy and is typically applied against relatively new targets, in academics laboratories, where it is also used to discover or understand better mechanisms of these targets. [Liu2016]

Candidate drugs are usually small molecules that bind to a specific protein or part of it, inhibiting the usual activity of the protein itself. For example, binding the correct ligand to a vial enzyme may stop viral infection. In the process of virtual screening million of compounds are screened against the target protein at different levels: the most basic one simply takes into account the shape to correctly fit into the protein, at higher level also other features are considered as specific interactions, protein flexibility, solubility, human tolerance, and so on. A “score” is assigned to each docked ligand: compounds with highest score are further studied. With massively parallel computers, we can rapidly filter extremely large molecule databases (e.g. billions of molecules).

The current computational power of HPC clusters allow us to analyze up to 3 million compounds per second [Exscalate]. Even though vaccines were developed remarkably quickly, effective drug treatments for people already suffering from covid-19 were very fresh at the beginning of the pandemic. At that time, supercomputers around the world were asked to help with drug design, a real-world example of the power of Urgent Computing. CINECA participates in Exscalate4cov [Exscalate4Cov], currently the most advanced center of competence for fighting the coronavirus, combining the most powerful supercomputing resources and Artificial Intelligence with experimental facilities and clinical validation. 

References

[Engitix] https://engitix.com/technology/

[Exscalate] https://www.exscalate.eu/en/projects.html

[Exscalate4CoV] https://www.exscalate4cov.eu/

[Genomed4All] https://genomed4all.eu/

[Ligate] https://www.ligateproject.eu/

[Liu2016] T. Liu, D. Lu, H. Zhang, M. Zheng, H. Yang, Ye. Xu, C. Luo, W. Zhu, K. Yu, and H. Jiang, “Applying high-performance computing in drug discovery and molecular simulation” Natl Sci Rev. 2016 Mar; 3(1): 49–63.

[Nig] http://www.nig.cineca.it/

[Novartis] https://www.novartis.com/stories/art-drug-design-technological-age

[Orchestra] https://orchestra-cohort.eu/

By CINECA

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Several factors contributed to the catastrophic outcomes of the Black Death. The crises was boosted by the lack of two important components: knowledge and technology. There was no clue about the spread dynamics of the disease, and containment policies were desperately based on assumptions or beliefs. Some opted for self-isolation to get away from the “bad air” that was believed to be the cause of the illness [2]. Others thought the plague was a divine punishment and persecuted the heretics in order to “appease the heavens” [3]. Though the first of these two strategies was actually very effective, the second one only increased the tragedy of that scenario. 

The bubonic plague of the 14th century is a great example of how unfortunate ignorance can be in the context of epidemics. If the transmission mechanisms are not well-understood, we are not able to design productive measures against them. We may end up −such as our medieval predecessors− making things much more worse. Fortunately, the advances in science and technology have provided humanity with powerful tools to comprehend infectious diseases and rapidly develop response plans. In this particular matter, epidemic models and simulations have become crucial. 

In the recent COVID-19 events, many public health authorities relied on the outcomes of models, so as to determine the most probable paths of the epidemic and make informed decisions regarding sanitary measures [4]. Epidemic models have been around for a long time, and have become more and more sophisticated. One reason is the fact that they feed on data that has to be collected and processed, and which has increased in quantity and variety.  

Data contains interesting patterns that give hints about the influence of apparently non-epidemiological factors such as mobility and interaction type [5]. This is how, in the 19th century, John Snow managed to discover the cause of a cholera epidemic in Soho. He plotted the registered cholera cases in a map and saw they clustered around a water pump that he presumed was contaminated [6]. Thanks to Dr. Snow’s findings, water quality started to be considered as an important component of public health. 

As models grow in intricacy, the demand for more powerful computing systems also increases. In advanced approaches such as agent-based [7] and network (graph) models [8], every person is represented inside a complex framework in which the infection spreads according to specific rules. These rules could be related to the nature of the relations between individuals, their number of contacts, the places they visit, disease characteristics, and even stochastic influences. Frameworks are commonly composed of millions of individuals too, because we often want to analyze countrywide effects. 

In brief, to unravel epidemic dynamics we need to process and produce a lot of accurate information, and we need to do it fast. High-performance computing (HPC) systems provide high-spec hardware and support advanced techniques such as parallel computing, which accelerate calculation by using several resources at a time to perform one or different tasks concurrently. This is an advantage for stochastic epidemic models that require hundreds of independent executions to deliver reliable outputs. Frameworks with millions of nodes or agents need several GB of memory to be processed, which is a requirement that can be met only by HPC systems. 

Based on the work of Cruz et al. [9], we developed a model that represents the spread dynamics of COVID-19 in Costa Rica [10]. This model consists of a contact network of five million nodes, in which every Costa Rican citizen has a family, school, work, or random connection with their neighbors. These relations impact the probability of getting infected, as well as the “infection status” of the neighbors. The infection status varies with time, as people evolve from not having symptoms to have mild, severe, or critical conditions. People may be asymptomatic as well. The model also addresses variations in location, school and workplace sizes, age, mobility, and vaccination rates. In addition, some of these inputs are stochastic. 

Such model takes only a few hours to be simulated in an HPC cluster, when normal systems would require much more time. We managed to evaluate scenarios in which different sanitary measures were changed or eliminated. This analysis brought interesting results, such as that going to a meeting with our family or friends could be as harmful as attending a concert with dozens of strangers, in terms of the additional infections that these activities would generate. Such findings are valuable inputs for health authorities, because they demonstrate that preventing certain behaviors in the population can delay the peak of infections and give them more time to save lives. 

Even though HPC has been fundamental in computational epidemiology to give key insights into epidemic dynamics, we still have to leverage this technology in some contexts. For example, we must first strengthen health and information systems in developing countries to get the maximum advantage of HPC and epidemic models. The above can be achieved through inter–institutional and international collaboration, but also through national policies that support research and development. If we encourage the study of infectious diseases, we benefit from this knowledge in a way that we can approach other pandemics better in the future. 

References

[1] Encyclopedia Britannica. n.d. Crisis, recovery, and resilience: Did the Middle Ages end?. [online] Available at: <https://www.britannica.com/topic/history-of-Europe/Crisis-recovery-and-resilience-Did-the-Middle-Ages-end> [Accessed 13 September 2022]. 

[2] Mellinger, J., 2006. Fourteenth-Century England, Medical Ethics, and the Plague. AMA Journal of Ethics, 8(4), pp.256-260. 

[3] Carr, H., 2020. Black Death Quarantine: How Did We Try To Contain The Deadly Disease?. [online] Historyextra.com. Available at: <https://www.historyextra.com/period/medieval/plague-black-death-quarantine-history-how-stop-spread/> [Accessed 13 September 2022]. 

[4] McBryde, E., Meehan, M., Adegboye, O., Adekunle, A., Caldwell, J., Pak, A., Rojas, D., Williams, B. and Trauer, J., 2020. Role of modelling in COVID-19 policy development. Paediatric Respiratory Reviews, 35, pp.57-60. 

[5] Pasha, D., Lundeen, A., Yeasmin, D. and Pasha, M., 2021. An analysis to identify the important variables for the spread of COVID-19 using numerical techniques and data science. Case Studies in Chemical and Environmental Engineering, 3, p.100067. 

[6] Bbc.co.uk. 2014. Historic Figures: John Snow (1813 – 1858). [online] Available at: <https://www.bbc.co.uk/history/historic_figures/snow_john.shtml> [Accessed 13 September 2022]. 

[7] Publichealth.columbia.edu. 2022. Agent-Based Modeling. [online] Available at: <https://www.publichealth.columbia.edu/research/population-health-methods/agent-based-modeling> [Accessed 13 September 2022]. 

[8] Keeling, M. and Eames, K., 2005. Networks and epidemic models. Journal of The Royal Society Interface, 2(4), pp.295-307. 

[9] Cruz, E., Maciel, J., Clozato, C., Serpa, M., Navaux, P., Meneses, E., Abdalah, M. and Diener, M., 2021. Simulation-based evaluation of school reopening strategies during COVID-19: A case study of São Paulo, Brazil. Epidemiology and Infection, 149. 

[10] Abdalah, M., Soto, C., Arce, M., Cruz, E., Maciel, J., Clozato, C. and Meneses, E., 2022. Understanding COVID-19 Epidemic in Costa Rica Through Network-Based Modeling. Communications in Computer and Information Science, pp.61-75. 

By CeNAT

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Rafael Mayo Garcia joined the scientific committee at the Artificial Intelligence for Science, Industry and Society (AISIS) 2021.

AISIS is a conference that brings together scientists, industry representatives and policy makers and discusses the implementation of AI in a variety of areas and disciplines. This year’s edition had a great focus on how AI has facilitated the global response to the COVID-19 pandemic. Hosted online, the event took place at National Autonomous University of Mexico (UNAM).

According to Rafael Mayo Garcia, he worked “on the definition of the agenda and the review of contributions” with different members from around the world. The program and agenda in which RISC2’s partner had an important role in was composed by several keynote speakers, topics and convenors.

Learn more about this event and Rafael Mayo Garcia’s role in it here.

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