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BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220915T140000
DTEND;TZID=Europe/Berlin:20220915T180000
DTSTAMP:20260503T193104
CREATED:20220915T152053Z
LAST-MODIFIED:20221010T153340Z
UID:64737-1663250400-1663264800@www.h-its.org
SUMMARY:5th SIMPLAIX internal project meeting
DESCRIPTION:See more about the event here: https://www.h-its.org/2022/09/16/simplaix-no-5/
URL:https://www.h-its.org/event/simplaix-internal-meeting-no5/
LOCATION:Studio Villa Bosch\, Schloss-Wolfsbrunnenweg 33\, Heidelberg\, 69118\, Germany
CATEGORIES:Workshops and Conferences
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2022/09/20220915_SIMPLAIX_Meeting_DSC0183_web5.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20220809
DTEND;VALUE=DATE:20220812
DTSTAMP:20260503T193104
CREATED:20220502T150135Z
LAST-MODIFIED:20220502T150135Z
UID:61740-1660003200-1660262399@www.h-its.org
SUMMARY:Tools for Systems biology modeling and data exchange: COPASI\, CellNetAnalyzer\, SABIO-RK\, FAIRDOMHub/SEEK
DESCRIPTION:During this 3-day course\, attendees will learn basic techniques for modeling of biochemical networks including data access and storage due to the FAIR principles. The first day introduces principles of stoichiometric and constraint-based modeling coupled with hands on exercises using CellNetAnalyzer. The second day continues with kinetic modeling techniques which will be illustrated and exercised with COPASI. The third day SABIO-RK is used as a resource for kinetic data and FAIRDOMHub/SEEK is introduced as a data and model management platform fitted to the needs of systems biologists. The hands on exercises throughout the three days will ensure that attendees become familiar with the software tools and with analyzing\, creating\, editing\, importing\, simulating and storing biochemical networks.
URL:https://www.h-its.org/event/tools-for-systems-biology-modeling-and-data-exchange-copasi-cellnetanalyzer-sabio-rk-fairdomhub-seek-3/
LOCATION:Heidelberg\, Heidelberg\, 69115\, Germany
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220718T110000
DTEND;TZID=Europe/Berlin:20220718T120000
DTSTAMP:20260503T193104
CREATED:20220705T112852Z
LAST-MODIFIED:20220705T123802Z
UID:63083-1658142000-1658145600@www.h-its.org
SUMMARY:Eike Hermann Müller: Efficient fast multipole methods for (kinetic) Monte Carlo simulations of interacting particle systems
DESCRIPTION:By Eike Hermann Müller\, Department of Mathematical Sciences\, University of Bath\, UK \nIncluding electrostatics in (kinetic) Monte Carlo simulations of interacting particles is challenging due to the long-range nature of the Coulomb potential. As a result\, the computational complexity grows rapidly with N\, the number of particles in the system. While the Fast Multipole Method (FMM) allows the computation of electrostatic interactions for a fixed configuration in O(N) time\, a full sweep over all particles in a (kinetic) Monte Carlo update is still too expensive if FMM is applied naively. To overcome this issue\, we developed modified versions of FMM which require only O(1) computations per particle hop in kinetic Monte Carlo or O(log(N)) operations for a single-particle move in standard Monte Carlo. The algorithms are implemented in a new performance portable Python framework for molecular simulations. Our framework provides an abstraction for typical operations such as loops over all particle pairs\, which are orchestrated by control flow in Python. While this allows the easy implementation of simulation algorithms in a high-level language\, under the hood code generation guarantees the efficient execution on different parallel computer architectures. \n  \nShort CV: \nEike Mueller is an Associate Professor (Senior Lecturer) for Scientific Computing in the Department of Mathematical Sciences at the University of Bath (UK). Originally trained as a physicist\, Eike has worked on the development and implementation of efficient numerical algorithms to tackle challenging problems in science and engineering. His work on new multigrid solvers for partial differential equations in atmospheric fluid dynamics has led to significant impact by improving the performance of the UK’s operational climate- and weather forecast model. More generally\, Eike’s research focuses on the development of fast\, parallel algorithms in interdisciplinary contexts. While collaborating with meteorologists\, chemists and physicists\, Eike has worked on the application of multilevel methods to predict the spread of atmospheric pollutants\, to simulate path integrals in quantum mechanics and to accelerate (kinetic) Monte Carlo simulations. In addition to the design of new numerical methods\, Eike is also interested in their efficient implementation\, performance portability and sustainable software engineering.\nBefore joining the University of Bath as a PostDoc in 2011\, Eike completed a PhD in computational particle physics in Edinburgh (2009) and worked as a scientist at the UK Meteorological Office (2009-2011). https://people.bath.ac.uk/em459/ \n  \nREGISTRATION: \nThe talk will be hybrid.\nIf you would like to participate in person\, please register in advance at benedicta.frech@h-its.org.\nIf you would like to participate online\, please register in advance here: https://kta-email.zoom.us/meeting/register/tJUodO2hrTIuHdPIM5No5L88WVkpvkXbTVhM.\n\n\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.\n 
URL:https://www.h-its.org/event/eike-hermann-mueller/
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2022/06/Foto_Eike-Müller.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220709T110000
DTEND;TZID=Europe/Berlin:20220709T170000
DTSTAMP:20260503T193104
CREATED:20220629T130711Z
LAST-MODIFIED:20220629T130711Z
UID:62981-1657364400-1657386000@www.h-its.org
SUMMARY:Open Day at HITS
DESCRIPTION:Come and join us for our Open Day at HITS on Saturday\, 9 July\, from 11am-5pm \n\n\n\nAfter four years the Heidelberg Institute for Theoretical Studies will open its doors to the public again. Under the overall theme of “Digital Worlds 20.22” the program includes science talks in English and German\, presentations and hands-on stations\, all showcasing the research of the Institute. \nOne of the highlights this year will be the guided tours – also in English and German – through the HITS garden. \nA free shuttle bus will run from 11am to 5.30pm every 30 minutes between S-Bahnhof Altstadt (Karlstor) and HITS\, free parking is available in the car park “Unter der Boschwiese”. Refreshments will be served throughout the day.
URL:https://www.h-its.org/event/open-day-at-hits/
CATEGORIES:Public Events
ATTACH;FMTTYPE=image/png:https://www.h-its.org/wp-content/uploads/2022/06/HITS_TdoT_20.22_Plakat.png
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220706T110000
DTEND;TZID=Europe/Berlin:20220706T120000
DTSTAMP:20260503T193104
CREATED:20220620T111829Z
LAST-MODIFIED:20260126T105139Z
UID:62718-1657105200-1657108800@www.h-its.org
SUMMARY:Antonis Rokas: Incongruence in the Tree of Life
DESCRIPTION:By Antonis Rokas\, Department of Biological Sciences\, Vanderbilt University\, USA \nThe use of genome-scale amounts of data and sophisticated statistical phylogenetic approaches have greatly aided the reconstruction of a broad sketch of the tree of life and resolved many of its branches. However\, incongruence—the inference of conflicting evolutionary histories stemming from a multitude of analytical and biological factors—remains pervasive\, especially for certain key branches in life’s history. In my talk\, I will discuss the factors that drive incongruence; methodological advances to diagnose and handle incongruence; and important avenues for future research. Detecting and understanding the causes of incongruence in phylogenomic data sets is essential for understanding the process of phylogenesis and for the accurate reconstruction and interpretation of the tree of life. \n  \n  \nREGISTRATION: \nThe talk will be hybrid.\nIf you would like to participate in person\, please register in advance at benedicta.frech@h-its.org.\nIf you would like to participate online\, please register in advance here: https://kta-email.zoom.us/meeting/register/tJIucOqprz0sGdLrk5z-hO1PMAox4hA0mF-M\n\n\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.\n 
URL:https://www.h-its.org/event/antonis-rokas/
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2022/06/Foto_Antonis-Rokas.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220628T110000
DTEND;TZID=Europe/Berlin:20220628T120000
DTSTAMP:20260503T193104
CREATED:20220601T121821Z
LAST-MODIFIED:20220602T082942Z
UID:62234-1656414000-1656417600@www.h-its.org
SUMMARY:Julio Saez-Rodriguez: Computational models from multi-omics data for personalized medicine
DESCRIPTION:By Julio Saez-Rodriguez\, Heidelberg University Hospital\, Institute of Computational Biomedicine \nModern technologies allow us to profile in high detail biological and medical samples at fast decreasing costs. New technologies are opening new data modalities\, including to measure at the single-cell level and with spatial resolution.  Computational models\, in particular those built with machine learning\, are expected to help us to extract insight form these data.  Using biological knowledge to aid machine learning can significantly improve the results. Towards this end\, we have developed a number of tools that range from a meta-resource of biological knowledge to methods to infer pathway and transcription factor activities from gene expression and subsequently infer causal paths among them. Furthermore\, we have developed approaches to build dynamic logic models of molecular networks and how they response to perturbations such as drug treatment. I will illustrate their utility in cases of biomedical relevance and show how they  improve our understanding of molecular processes\, identify biomarkers\, and point at  novel therapeutic opportunities. \nShort CV \nJulio Saez-Rodriguez is Professor of Medical Bioinformatics and Data Analysis at the Faculty of Medicine of Heidelberg University\, director of the Institute for Computational Biomedicine\, group leader of the EMBL-Heidelberg University Molecular Medicine Partnership Unit\, a member of the Heidelberg ELLIS Unit\, and a co-director of the DREAM challenges. He holds a PhD (2007) in Chemical Engineering. He was a postdoctoral fellow at Harvard Medical School and M.I.T (2007- 2010)\, group leader at EMBL-EBI\, Cambridge (2010-2015)\, and professor of Computational Biomedicine at RWTH Aachen (2015-2018).  He is interested in developing and applying computational methods to acquire a functional understanding of signaling networks and their deregulation in disease\, and to apply this knowledge to develop novel therapeutics. Current emphasis in his group is on use of single-cell technologies\, multi-omics integration\, and understanding multi-cellular communication. While his previous focus has been on cancer\, he is increasingly working on autoimmune\, kidney and cardiovascular disease. More information at www.saezlab.org. \n  \nREGISTRATION: \nThe talk will be hybrid.\nIf you would like to participate in person\, please register in advance at benedicta.frech@h-its.org.\nIf you would like to participate online\, please register in advance here: https://kta-email.zoom.us/meeting/register/tJIvce-grD0rHtEOfOHnabJJ3qeTO4LDogAf\n\n\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.\n 
URL:https://www.h-its.org/event/julio-saez-rodriguez/
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2022/06/FotoJulio_2017.jpeg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220524T160000
DTEND;TZID=Europe/Berlin:20220524T170000
DTSTAMP:20260503T193104
CREATED:20220503T103555Z
LAST-MODIFIED:20220504T090214Z
UID:61762-1653408000-1653411600@www.h-its.org
SUMMARY:Carl Smith: 'Fortress Australia' and 'E-Narnia': did unique societal adaptations help Australia and Estonia during the pandemic?
DESCRIPTION:By Carl Smith \nIn late 2021\, Australian science journalist Carl Smith was granted a rare and special privilege: he was allowed to leave his country. \nFor most people living in Australia at the time\, this was not possible – because it was one of the few nations that continued to aim for ‘covid zero’. This meant closing borders\, tracing every contact\, stamping out every infection cluster\, and multiple rounds of lockdowns. \nAfter arriving in Europe in early 2022\, he visited another country on the other side of the world that had a very different but equally unique experience of the pandemic. \nThe small Baltic nation of Estonia is one of the most advanced ‘digital societies’ in the world. Sophisticated digital infrastructure created before the pandemic limits the need for Estonians to leave their homes to interact with their government or local companies. \nSo\, what impacts did these unusual factors have on each country during the rampage of the Sars-CoV-2 virus? \nAs we continue to hear stories of how other nations battled the COVID-19 pandemic\, how do we even define ‘success’? And what can we learn from countries like Australia and Estonia as societies step into a ‘new normal’? \n  \nCarl Smith is a science journalist\, broadcaster & podcaster working for the Australian Broadcasting Corporation (ABC)’s Science Unit. He’s won some of Australia’s most prestigious awards\, including a Walkley Award and the Eureka Prize for Science Journalism. Carl is currently the ‘Journalist in Residence’ at HITS. More about Carl Smith  https://www.carlsmith.co/ \n  \nREGISTRATION: \nThe talk will be hybrid\, with a limited amount of participants on-site.\nIf you would like to participate in person\, please register in advance at benedicta.frech@h-its.org.\nIf you would like to participate online\, please register in advance here: https://kta-email.zoom.us/meeting/register/tJAvf-ivqzksGN33NJrJhv0HRrvdvUuxZnAv.\n\n\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/public-talk-carl-smith/
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2022/05/Carl_Smith_HF_DSC03153a-1-scaled-1.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220516T110000
DTEND;TZID=Europe/Berlin:20220516T120000
DTSTAMP:20260503T193104
CREATED:20220412T101956Z
LAST-MODIFIED:20220413T082358Z
UID:61395-1652698800-1652702400@www.h-its.org
SUMMARY:Colloquium Andreas Reuter: Habitual Inclination Towards Scrutiny: A Brief Reflection on How HITS Came About
DESCRIPTION:By Andreas Reuter \nInstitutes can be created/established for various reasons. Universities (in Germany) do it routinely as a means of structuring their organization. Beauty parlors and private schools like to polish their image by trading under the name of „Institute of XYZ“. And then there are (a few) independent institutes that were established with a more or less specific mission. Those mission statements typically avoid mentioning the expectation underlying the effort in the first place: Be excellent\, win awards. This becomes apparent when analyzing which role models are quoted for the newly established institutes. \nWhether or not such an institute lives up to the aspirations of its founders is often hard to judge. And in fact\, one typically finds that the rationale for setting up the organization is continuously retrofitted to match the actual development. \nHITS was established in 2010\, the discussions about the idea and its implementation having started some three years before. Unfortunately\, not all the people directly involved in defining both structure and mission of the new institute are still around\, but while some of them are\, it probably is interesting to reflect on how the whole thing started and how it evolved – compared to the original expectations. I will give an account of that process\, which (at least initially) was guided by a very simple\, yet ambitious\, recipe formulated by James Bryant Conant: „There is only one proved method of assisting the advancement of pure science: that of picking [individuals] of genius\, backing them heavily\, and leaving them to direct themselves.“ \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom.\nPlease register in advance for this meeting: https://kta-email.zoom.us/meeting/register/tJMkd-ugqTotHdPGt88HGzv33pyb22B8KrJO\n\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/colloquium-andreas-reuter/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2022/04/Foto-Reuter-scaled.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20220509
DTEND;VALUE=DATE:20220510
DTSTAMP:20260503T193104
CREATED:20220502T150838Z
LAST-MODIFIED:20220502T150838Z
UID:61742-1652054400-1652140799@www.h-its.org
SUMMARY:Data management in practice with FAIRDOM-SEEK
DESCRIPTION:It has been a while since the FAIRDOM community got together to exchange ideas and share our FAIRDOM-SEEK related experiences. We’re therefore very excited to announce a new series of FAIRDOM user meetings\, with the first meeting scheduled for 9th of May\, 2022 at 14:00 CEST. \nThe purpose is to establish an active FAIRDOM user community to allow networking between various FAIRDOM-SEEK users and learn from each other’s experiences. Within the two-hours event the FAIRDOM team will give an introduction on current developments and the invited users will showcase the use of FAIRDOMHub and other FAIRDOM-SEEK instances for their research projects. After the presentations we’ll have plenty of time for discussions and networking. \nConfirmed invited speakers: \n\nCyril Pommier\nFrank Meineke – Leipzig Health Atlas (https://www.health-atlas.de)\nJasper Koehorst – WorkflowHub (https://workflowhub.eu)\nAndrej Blejec – Bulk uploading from pISA-tree to FAIRDOM using SEEK API and R package seekr\n\nPlease register for free to get the Zoom access details.
URL:https://www.h-its.org/event/data-management-in-practice-with-fairdom-seek/
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220425T160000
DTEND;TZID=Europe/Berlin:20220425T170000
DTSTAMP:20260503T193104
CREATED:20220316T103014Z
LAST-MODIFIED:20260126T095837Z
UID:60964-1650902400-1650906000@www.h-its.org
SUMMARY:Colloquium Ruth Nussinov: Unraveling Oncogenic Mechanisms and their Linkage to Neurodevelopmental Disorders
DESCRIPTION:  \nBy Ruth Nussinov\, National Cancer Institute\, Center for Cancer Research\, USA \nOver the last few years our work has aimed to reveal oncogenic mechanisms of key oncogenic proteins in the Ras signaling network\, including Ras\, Raf\, PI3K\, PTEN\, and more. We aim to understand their activation mechanisms\, mutations\, and signaling. During the last year we have extended our work\, asking how same-gene mutations can drive both cancer and neurodevelopmental disorders. This question has been puzzling. It has also been puzzling why those with neurodevelopmental disorders have a high risk of cancer. Ras\, MEK\, PI3K\, PTEN\, and SHP2 are among the oncogenic proteins that can harbor mutations that encode diseases other than cancer. My talk will describe these\, and the linkage between cancer and neurodevelopmental disorders at the molecular and cellular levels. \n  \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom.\nPlease register in advance for this meeting: https://kta-email.zoom.us/meeting/register/tJUlceCqrDooGtbE0bWgBUhxsI1dtS34VrRJ\n\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/colloquium-ruth-nussinov/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2022/03/Foto-Nussinov.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220412T160000
DTEND;TZID=Europe/Berlin:20220412T190000
DTSTAMP:20260503T193104
CREATED:20241007T061935Z
LAST-MODIFIED:20241007T062009Z
UID:65218-1649779200-1649790000@www.h-its.org
SUMMARY:SIMPLAIX inaugural symposium
DESCRIPTION:See more on the event here: https://www.h-its.org/2022/04/28/simplaix-symposium/
URL:https://www.h-its.org/event/simplaix-inaugural-symposium-2/
LOCATION:Studio Villa Bosch\, Schloss-Wolfsbrunnenweg 33\, Heidelberg\, 69118\, Germany
CATEGORIES:Workshops and Conferences
ATTACH;FMTTYPE=image/png:https://www.h-its.org/wp-content/uploads/2022/04/SIMPLAIX_logo_colorcoded_3institutes_format.png
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220412T160000
DTEND;TZID=Europe/Berlin:20220412T190000
DTSTAMP:20260503T193104
CREATED:20220412T152803Z
LAST-MODIFIED:20221010T153120Z
UID:64743-1649779200-1649790000@www.h-its.org
SUMMARY:SIMPLAIX inaugural symposium
DESCRIPTION:See more on the event here: https://www.h-its.org/2022/04/28/simplaix-symposium/
URL:https://www.h-its.org/event/simplaix-inaugural-symposium/
LOCATION:Studio Villa Bosch\, Schloss-Wolfsbrunnenweg 33\, Heidelberg\, 69118\, Germany
CATEGORIES:Workshops and Conferences
ATTACH;FMTTYPE=image/png:https://www.h-its.org/wp-content/uploads/2022/04/SIMPLAIX_logo_colorcoded_3institutes_format.png
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20220307
DTEND;VALUE=DATE:20220311
DTSTAMP:20260503T193104
CREATED:20220127T135500Z
LAST-MODIFIED:20220127T135500Z
UID:60126-1646611200-1646956799@www.h-its.org
SUMMARY:HBPMolSim Virtual Event
DESCRIPTION:The human brain is one of the most complex and fascinating structures. It is still far from understood and therefore considered one of the last biological frontiers. Its function is the result of intricate signal transmission networks and reactions occurring within and between neurons. \nTo model and simulate such complexity\, multiscale models are required\, that are aimed at reproducing brain function through a bottom-up approach\, from the molecular to the whole brain level. \nThis workshop will provide training in computational tools developed in HBP\, that enable brain simulation and modelling at the molecular and subcellular levels. Participants will get an overview of these tools\, the necessary theoretical background\, and practical experience to apply the tools in own research. HBP research results will be shared and attendees be trained in how to use EBRAINS resources. \nScientific chairs and organizer(s)\nRebecca Wade | HITS\, Germany\nGiulia Rossetti | FZJ\, Germany\nJeanette Hellgren Kotaleski | KTH\, Sweden\nGiulia D’Arrigo | HITS\, Germany \nClick here for the preliminary scientific program\nPlease note: The program will be updated regularly and is subject to change. \nDownload the program flyer here. \n 
URL:https://www.h-its.org/event/hbpmolsim-virtual-event/
LOCATION:Online
CATEGORIES:Workshops and Conferences
ATTACH;FMTTYPE=image/png:https://www.h-its.org/wp-content/uploads/2022/01/HBPMolSim.png
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220221T110000
DTEND;TZID=Europe/Berlin:20220221T120000
DTSTAMP:20260503T193104
CREATED:20220202T101851Z
LAST-MODIFIED:20260126T095847Z
UID:60241-1645441200-1645444800@www.h-its.org
SUMMARY:HITS-SIMPLAIX joint colloquium Frank Noé: Deep Learning for Molecular Physics and Chemistry
DESCRIPTION:By Frank Noé\, Freie Universität Berlin\, Fachbereich Mathematik und Informatik \nAI\, and specifically deep ML methods have a profound impact on industry and information technology. But since recently AI methods are also changing the way we do science. In this talk I will present some of our recent efforts to build machine learning methods that attack fundamental problems in physical and chemical sciences: the sampling problem in physical many-body systems\, and the solution of the quantum-chemical electronic Schrödinger equation. Key in making progress in these hard problems with ML is to interrogate the physical system about what the learning problem should be\, and to encode physical structures\, such as symmetries and conservation laws\, into the ML model. \n  \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom.\nPlease register in advance for this meeting: https://kta-email.zoom.us/meeting/register/tJ0lduutrzkrH9SzLBrAxFA_e3VI2377Ttdq\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/hits-simplaix-joint-colloquium-frank-noe/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2022/02/Foto-Noé.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20220124T110000
DTEND;TZID=Europe/Berlin:20220124T110000
DTSTAMP:20260503T193104
CREATED:20220110T094119Z
LAST-MODIFIED:20220110T095919Z
UID:59866-1643022000-1643022000@www.h-its.org
SUMMARY:Colloquium Eva Wolfangel: Immersive Media for Science Journalism and Science Communication
DESCRIPTION:  \nBy Eva Wolfangel\, Journalist\, Speaker\, Moderator \nImmersive Media like Virtual Reality and Augmented Reality offer great possibilities for science communication and science journalism. But nevertheless journalists and communicators often fail to use this new technologies creatively and in to take advantage of the possibilities they offer. In this talk we will discover some amazing best practice experiences and discuss their pros and cons. By analyzing some of the latest VR and AR storytelling projects and experiences we figure out for which communication purposes these new technologies are suitable and what points to consider in order to make meaningful use of the technology. \n  \nCurriculum vitae: \nEva Wolfangel is an award-winning freelance science and tech journalist\, a storyteller and feature writer\, a speaker and moderator. Her focus is on science reporting as well as future technologies\, tech ethics\, cyber security\, virtual reality and neuroscience. She writes for major magazines and newspapers in Germany and Switzerland — including ZEIT\, Geo\, Spiegel\, and NZZ — and produces radio features. As VR Reporterin\, she reports from virtual worlds as part of the journalistic cooperative RiffReporter. Eva’s specialty is to combine creative writing and complex topics in order to reach a broad audience. Eva Wolfangel is part of the class of 2020 of the Knight Science Journalism Fellowship at MIT in Boston. 2020 she was awarded with the German Reporterpreis for her reportage about living in virtual worlds as well as with the Georg von Holtzbrinck Award for Science Journalism. 2018 she was named European Science Journalist of the Year by the Association of British Science Writers. \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom.\nPlease register in advance for this meeting: https://kta-email.zoom.us/meeting/register/tJwtduGhrjgrGtM9817s79kszmunUZ8x_0o0\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.\n 
URL:https://www.h-its.org/event/colloquium-eva-wolfangel/
CATEGORIES:Colloquia,Public Events
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END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20211216T160000
DTEND;TZID=Europe/Berlin:20211216T170000
DTSTAMP:20260503T193104
CREATED:20220222T075022Z
LAST-MODIFIED:20220408T105100Z
UID:60640-1639670400-1639674000@www.h-its.org
SUMMARY:Symmetric Spaces for Graph Embeddings
DESCRIPTION:Abstract: \nLearning faithful graph representations as sets of vertex embeddings has become a fundamental intermediary step in a wide range of machine learning applications. We propose the systematic use of symmetric spaces in representation learning\, a class encompassing many of the previously used embedding targets. This enables us to introduce new methods for graph embeddings with an enhanced representation capacity. We develop a tool to analyze the embeddings and infer structural properties of the data sets. Our approach outperforms competitive baselines for graph reconstruction tasks on various synthetic and real-world datasets\, and on two downstream tasks.
URL:https://www.h-its.org/event/simplaix-talk-federico-lopez/
LOCATION:Online
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END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20211122T110000
DTEND;TZID=Europe/Berlin:20211122T120000
DTSTAMP:20260503T193104
CREATED:20211019T110456Z
LAST-MODIFIED:20211019T110532Z
UID:56282-1637578800-1637582400@www.h-its.org
SUMMARY:Colloquium Yuji Sugita: Parallel computing algorithms in molecular dynamics simulations for extremely large-scale biological systems
DESCRIPTION:  \nBy Yuji Sugita\, RIKEN\, Theoretical Molecular Science\, Japan \nMolecular dynamics (MD) simulations of nano- and biomolecules are one of the most important techniques in computational science. Protein conformational changes and protein-ligand bindings are simulated with all-atom MD simulations to elucidate molecular mechanisms underlying these biological processes. Conventionally\, we can perform MD simulations of a few proteins or nucleic acids in solution or in a phospholipid bilayer\, which mimics a biological membrane. These simulation systems typically contain 105 – 106 atoms in a simulation box and could be simulated using workstations or PC-clusters with/without GPGPUs. \nIf we need to study biological processes in more realistic cellular environments\, such as the cytoplasm\, cellular nuclei\, or realistic cell membranes\, we must simulate multiple biomolecules at the same time to consider their specific or non-specific molecular interactions. Then\, the size of a simulation system increases rapidly. One of our largest simulation systems to study macromolecular crowding effects in the cytoplasm contain 10 billion atoms\, which is hardly simulated with conventional MD software on the standard computational environments. \nIn our group\, we have developed high-performance MD software\, GENESIS\, (https://www.r-ccs.riken.jp/labs/cbrt/) for such large biological simulations. To improve the parallel computations\, we have implemented unique numerical techniques\, such as mid-point cell method\, volumetric decomposition of three-dimensional FFT calculations\, and so on. In my talk\, I will discuss several key algorithms in our software. In addition\, I discuss other key features of GENESIS\, such as enhanced sampling algorithms for slow conformational dynamics\, use of multi-scale models in MD simulations\, and so on. Using these computational techniques\, we can now study biomolecular structure\, dynamics\, and functions in realistic cellular environments to understand large-scale biological phenomena. For this purpose\, it is also important to incorporate experimental observations with computer simulations through machine learning or data-assimilation methods. We discuss a few examples of data-driven MD simulations of biomacromolecules. \n  \nCurriculum vitae: \nYuji Sugita is a chief scientist in Theoretical Molecular Science Laboratory at RIKEN Cluster for Pioneering Research\, in Wako\, Japan. He is also working as a team leader of two RIKEN centers\, such as RIKEN Center for Computational Science and RIKEN Center for Biosystems Dynamics Research\, in Kobe\, Japan. His research interest is the development and application studies of molecular dynamics simulations of biomolecules based on multi-scale models. He graduated from Department of Chemistry\, Graduate School of Kyoto University (1998) and received his Ph.D degree in Chemistry (1998). After a short postdoctoral fellow experience in RIKEN\, he moved to Institute for Molecular Science (IMS) in Japan as a research associate (1998) and wrote the first paper of replica-exchange molecular dynamics (REMD) simulation together with Prof. Yuko Okamoto. The paper (Chem. Phys. Lett. 314\, 141-151\, 1999) has been highly cited until now (4349 times in Google Scholar on October 14\, 2021). Then\, he moved to the Institute of Molecular and Cellular Biosciences\, University of Tokyo and started molecular dynamics simulation studies of Calcium Ion Pump with Prof. Chikashi Toyoshima. From 2007\, he has worked in RIKEN as a PI (associate chief scientist (2007-2012) and chief scientist (2012-present)). His research group has developed MD software GENESIS since 2009\, which is one of the target software in Co-design research of post-K supercomputer\, which becomes “Fugaku” supercomputer now. \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom.\nPlease register in advance for this meeting: https://kta-email.zoom.us/meeting/register/tJ0uduGsqz4rH9MYn7oqn5hOsU05BE_e8I05\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/colloquium-yuji-sugita/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2021/10/Foto_Sugita.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20211018T110000
DTEND;TZID=Europe/Berlin:20211018T120000
DTSTAMP:20260503T193104
CREATED:20211007T092202Z
LAST-MODIFIED:20211022T081529Z
UID:55987-1634554800-1634558400@www.h-its.org
SUMMARY:Colloquium Warner Marzocchi: Model validation in natural hazard forecasting - a scientific perspective
DESCRIPTION:  \nBy Warner Marzocchi\, Unversity of Naples\, Federico II\, Italy \nScience is rooted in the concept that a model can be tested against independent observations and rejected when necessary. However\, the problem of model testing becomes formidable when we consider natural “open” systems. Owing to their scale\, complexity\, and openness to interactions within a larger environment\, most natural systems cannot be replicated in the laboratory\, and direct observations of their inner workings are always inadequate. These difficulties raise serious questions about the meaning and feasibility of “model validation” and have led to the pessimistic view that the outcome of natural processes in general cannot be accurately predicted by mathematical models (cit). \nIn this talk I discuss some efforts in seismology and volcanology to address the validation problem\, and the link with the current procedures of calibration and scoring of the models. The discussion emphasizes the importance of clarifying the probabilistic framework adopted for natural hazard forecasting\, which is aimed at quantifying the deep uncertainties that pervade the modeling of the processes. These uncertainties can be differentiated into three fundamental types: (1) the natural variability of the  systems\, usually represented as stochastic processes with parameterized distributions (aleatory variability); (2) the uncertainty in our knowledge of how systems operate and evolve\, often represented as subjective probabilities based on expert opinion (epistemic uncertainty); and (3) the possibility that our forecasts are wrong owing to behaviors of processes about which we are completely ignorant and\, hence\, cannot quantify in terms of probabilities (ontological error). Then\, I describe a probabilistic framework for hazard analysis\, which unifies the treatment of all three types of uncertainty. Within this framework\, a forecasting model is said to be complete only if it (a) fully characterizes the epistemic uncertainties in the model’s representation of aleatory variability and (b) can be unconditionally tested (in principle) against observations to identify ontological errors. Unconditional testability\, which is the key to model validation\, hinges on an experimental concept that characterizes hazard events in terms of exchangeable data sequences with well-defined frequencies. We illustrate the application of this unified probabilistic framework by describing experimental concepts for some real applications. \n  \nCurriculum vitae: \nWarner Marzocchi is professor of Geophysics and of Natural Hazard Forecasting at the\nUniversity of Naples Federico II\, and Scuola Superiore Meridionale. He has coordinated\, at\ndifferent levels\, many national\, european\, and international projects focused on short- and longterm earthquake and eruption forecasting and hazard assessment. He is member of the Academia\nEuropaea and author of more than 160 papers on journals listed in the Web of Science (H-index\n40 in WoS\, and 41 in SCOPUS). He graduated cum laude in Earth Sciences (1987) and received\nhis PhD degree in Physics (1992) at the Alma Mater Studiorum University of Bologna. He\nbecame associate professor in Physics of Volcanism at the Osservatorio Vesuviano\, and he has\nbeen visiting professor at the Institute of Statistical Mathematics in Tokyo\, visiting scientist at the\nUniversity of Southern California\, and chief scientist at the Istituto Nazionale di Geofisica e\nVulcanologia (INGV). He has served as chairman and member in many international scientific\norganizations\, co-chairman of the seismic hazard center at INGV\, and he has been member of the\nInternational Commission on Earthquake Forecasting (ICEF) appointed by the Italian government\nafter L’Aquila earthquake. He has been also invited to give lectures and talks at the major\ngeophysical meetings\, at many universities and research institutes in different countries. \n  \nThe colloquium on the HITS YouTube Channel: https://youtu.be/rUYkw3yPrDc
URL:https://www.h-its.org/event/colloquium-warner-marzocchi/
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2021/10/Foto-Warner.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20210628T160000
DTEND;TZID=Europe/Berlin:20210628T170000
DTSTAMP:20260503T193104
CREATED:20210610T114838Z
LAST-MODIFIED:20210610T150924Z
UID:53252-1624896000-1624899600@www.h-its.org
SUMMARY:Colloquium Alán Aspuru-Guzik: There is no time for science as usual: Materials Acceleration Platforms
DESCRIPTION:By Alán Aspuru-Guzik\, Department of Chemistry and Department of Computer Science\, University of Toronto\, Canada \nThe world is facing several time-sensitive issues ranging from climate change to the rapid degradation of our climate\, as well as the emergence of new diseases like COVID-19. We need to rethink the way we do science and think of it as a workflow that could be optimized. Where are the pain points that can be solved with automation\, artificial intelligence\, or better human practices? My group has been thinking about this question with an application to the design of organic optoelectronic materials. In this talk\, I will discuss the progress in developing materials acceleration platforms\, or self-driving labs for this purpose. \nCurriculum vitae: \nAlán Aspuru-Guzik is a professor of Chemistry and Computer Science at the University of Toronto and is also the Canada 150 Research Chair in Theoretical Chemistry and a Canada CIFAR AI Chair at the Vector Institute. He is a CIFAR Lebovic Fellow in the Biologically Inspired Solar Energy program. Alán also holds an Google Industrial Research Chair in Quantum Computing. Alán is the director of the Acceleration Consortium\, a University of Toronto-based strategic initiative that aims to gather researchers from industry\, government and academia around pre-competitive research topics related to the lab of the future. \nAlán began his independent career at Harvard University in 2006 and was a Full Professor at Harvard University from 2013-2018. He received his B.Sc. from the National Autonomous University of Mexico (UNAM) in 1999 and obtained a PhD from the University of California\, Berkeley in 2004\, where he was also a postdoctoral fellow from 2005-2006. \nAlán conducts research in the interfaces of quantum information\, chemistry\, machine learning and chemistry. He was a pioneer in the development of algorithms and experimental implementations of quantum computers and quantum simulators dedicated to chemical systems. He has studied the role of quantum coherence in the transfer of excitonic energy in photosynthetic complexes and has accelerated the discovery by calculating organic semiconductors\, organic photovoltaic energy\, organic batteries and organic light-emitting diodes. He has worked on molecular representations and generative models for the automatic learning of molecular properties. Currently\, Alán is interested in automation and “autonomous” chemical laboratories for accelerating scientific discovery. \nAmong other recognitions\, he received the Google Focused Award for Quantum Computing\, the Sloan Research Fellowship\, The Camille and Henry Dreyfus Teacher-Scholar award\, and was selected as one of the best innovators under the age of 35 by the MIT Technology Review. He is a member of the American Physical Society and an elected member of the American Association for the Advancement of Science (AAAS) and received the Early Career Award in Theoretical Chemistry from the American Chemical Society. \nAlán is editor-in-chief of the journal Digital Discovery as well as co-founder of Zapata Computing and Kebotix. \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom.\nPlease register in advance for this meeting:\nhttps://kta-email.zoom.us/meeting/register/tJMkc-mprT8tE9X5XIJDIYwBqaZvYvDd8CPU.\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\n\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/colloquium-alan-aspuru-guzik/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2021/06/Foto_Aspuru-Gudzik-scaled.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20210517T110000
DTEND;TZID=Europe/Berlin:20210517T120000
DTSTAMP:20260503T193104
CREATED:20210428T134751Z
LAST-MODIFIED:20210428T141758Z
UID:52669-1621249200-1621252800@www.h-its.org
SUMMARY:Colloquium Alina Schadwinkel: Science journalism in Corona times
DESCRIPTION:By Alina Schadwinkel\, Spektrum der Wissenschaft Verlagsgesellschaft mbH\, Heidelberg \nWhat the heck is a coronavirus ? How do I protect myself? How safe and effective are the new vaccines – and when will the pandemic finally be over? For more than a year\, Sars-CoV-2 has dominated the media. People are demanding information. As quickly as possible\, as precisely as possible. Presented neither downplaying nor alarmist. A challenge. \nSeldom has it been so important to communicate science well as in these times. It is true that the core task of science journalism is to report facts and thus provide orientation\, rather than to publish opinions and positions. But today\, false reports are spreading rapidly that in the past would never have been put into the world in the first place. \nWhat distinguishes good reporting? How can scientists and journalists work together? To what extent do social media and the 24/7 news cycle complicate the work? And what can we learn from last year’s reporting for other important issues like climate change? \nThis is what Alina Schadwinkel\, Managing Editor Online of Spektrum der Wissenschaft\, talks about and discusses with you. \n  \nCurriculum vitae: \nBorn in 1987\, studied science journalism with a focus on life sciences/medicine at TU Dortmund University. From 2009 to 2010 as a trainee at »ZEIT Online«\, then freelance for various media and ZEIT editor from 2011 to 2012. Until 2013 deputy head of the life sciences department of the »New Scientist«. Subsequently six weeks with the IJP in South Africa. From October 2013 to December 2019 as editor in the science department of “ZEIT Online” in Berlin. From then on\, Managing Editor Online of »Spektrum der Wissenschaft«. Winner of the Georg von Holtzbrinck Prize for Science Journalism 2014 in the category of young talent. Top 30 under 30 of the year 2015. Nominated for the Grimme Online Award in the same year for the dossier on Down’s syndrome »Wer darf Leben?«. 2016 shortlisted for the Ernst Schneider Award for the team project »Quantified Self«. 2019 nominated for the Salus Media Award as well as in the team for the Reporter Award in the category »Multimedia«. 2021 awarded the »Prize for Science Journalism» of the DGK. \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom.\nPlease register in advance for this meeting:\nhttps://kta-email.zoom.us/meeting/register/tJ0pfuCrrT8oGtBigH0K3zZe9iW91CQ-cUzr\nAfter registering\, you will receive a confirmation email containing information about joining the meeting.\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.\n 
URL:https://www.h-its.org/event/colloquium-alina-schadwinkel/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2021/04/Foto_Alina-Schadwinkel-scaled.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20210426T150000
DTEND;TZID=Europe/Berlin:20210426T160000
DTSTAMP:20260503T193104
CREATED:20210324T080252Z
LAST-MODIFIED:20260126T095945Z
UID:52046-1619449200-1619452800@www.h-its.org
SUMMARY:Colloquium Lillian T. Chong: Weighted ensemble simulations of long-timescale dynamics: From chemical reactions to SARS-CoV-2
DESCRIPTION:By Lillian Chong\, Department of Chemistry\, University of Pittsburgh\, USA \n  \nThe weighted ensemble (WE) path sampling strategy orchestrates multiple simulations in parallel with rigorous statistical resampling at fixed time intervals to maintain rigorous kinetics. WE simulations can be orders of magnitude more efficient than standard simulations in generating unbiased\, atomically detailed pathways for rare events such as large conformational transitions in proteins and protein binding processes. The WE strategy can be applied at any scale with any type of stochastic dynamics engine – from ab initio simulations to cell-scale simulations and beyond. I will present our recent applications of the WE strategy as well as challenges that remain in tackling long-timescale kinetics. \n  \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom. To receive the URL\, please register with Benedicta Frech\, Benedicta.Frech@h-its.org.\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/colloquium-lillian-t-chong/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2021/03/Foto_Lilian.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210324
DTEND;VALUE=DATE:20210326
DTSTAMP:20260503T193104
CREATED:20210126T141854Z
LAST-MODIFIED:20210217T100310Z
UID:50858-1616544000-1616716799@www.h-its.org
SUMMARY:Biological Diffusion and Brownian Dynamics Brainstorm 5 (BDBDB5)
DESCRIPTION:  \nBiological Diffusion and Brownian Dynamics Brainstorm 5 (BDBDB5: https://bdbdb.h-its.org/) will take place in virtual format on 24-25 March 2021. \nWe will have four exciting talks by invited speakers – Aleksei Aksimentiev (University of Illinois at Urbana-Champaign\, USA)\, Gerhard Hummer (Max Planck Institute for Biophysics\, Frankfurt\, Germany)\, Syma Khalid (University of Southampton\, UK) and Roseanna Zia (Stanford University\, USA). You can find the program here: https://bdbdb.h-its.org/program.html \nPlease register to participate and submit abstracts for contributed talks by 28 February 2021 at https://bdbdb.h-its.org/registration.html \nWe look forward to seeing you at BDBDB5\, \n– BDBDB5 Organizing Committee- \nRebecca Wade (HITS/Heidelberg University)\, Rommie Amaro (University of California\, San Diego\, USA)\, Stefan Richter (HITS)\, Lane Votapka (University of California\, San Diego\, USA)\, Ariane Nunes-Alves (HITS)\, Abraham Muniz Chicharro (HITS)
URL:https://www.h-its.org/event/bdbdb5/
LOCATION:Online
CATEGORIES:Workshops and Conferences
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END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20210125T150000
DTEND;TZID=Europe/Berlin:20210125T160000
DTSTAMP:20260503T193104
CREATED:20210119T184021Z
LAST-MODIFIED:20260126T100003Z
UID:50733-1611586800-1611590400@www.h-its.org
SUMMARY:Colloquium Erin R. Johnson: Dispersion Interactions in Density-Functional Theory and Application to Molecular Crystal-Structure Prediction
DESCRIPTION:By Erin R. Johnson\, Department of Chemistry\, Department of Physics & Atmospheric Science\, Dalhousie University\, Halifax\, Canada \n  \nThe exchange-hole dipole moment (XDM) method is a density-functional model of London dispersion based upon second-order perturbation theory. The XDM dispersion coefficients are non-empirical and depend directly on the electron density and related properties\, allowing variation of the atomic dispersion coefficients with changing chemical environment. XDM offers simultaneous high accuracy for a diverse range of chemical systems\, including layered materials and metal surfaces. In this talk\, recent applications of XDM will be presented\, with a focus on molecular crystal-structure prediction (CSP). We will illustrate the utility of composite methods for CSP of chiral helicenes\, which have applications in organic electronics\, and of several pharmaceutical compounds. Finally\, the effect of the density-functional delocalisation error on CSP is highlighted for organic acid-base co-crystals. \n  \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom. To receive the URL\, please register with Benedicta Frech\, Benedicta.Frech@h-its.org.\nAs we are not sure yet whether we will have the permission to record this colloqium\, we strongly recommend you watch it live.
URL:https://www.h-its.org/event/colloquium-erin-r-johnson/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2021/01/Erin-Johnson-Foto.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20210120T160000
DTEND;TZID=Europe/Berlin:20210120T170000
DTSTAMP:20260503T193104
CREATED:20210104T104204Z
LAST-MODIFIED:20210113T092624Z
UID:50437-1611158400-1611162000@www.h-its.org
SUMMARY:Siobhan Roberts: Embracing the Uncertainties
DESCRIPTION:  \nIn her talk\, Siobhan Roberts will reflect on her pandemic reporting and the importance of uncertainty in science. She will discuss epistemic uncertainty\, a lack of knowledge about facts and numbers pertaining to the past and present\, versus aleatory uncertainty\, unknowns about the future due to randomness and chance. She will also explore the impact of Bayesian analysis on our own thinking\, putting up the question: Should we think like a Bayesian? \nAbout Siobhan Roberts \nSiobhan Roberts has worked as a freelance journalist with a focus on mathematics and science since 2001. She writes regularly for The New York Times “Science Times\,” and has contributed to The New Yorker’s science and tech blog “Elements\,” The Walrus\, Quanta and The Guardian\, among other publications. Moreover\, she is the author of two biographies of mathematicians: “King of Infinite Space” on Donald Coxeter\, and “Genius at Play” on John Horton Conway. She earned multiple awards for her work\, among them the Euler Book Prize from Mathematical Association of America. She is the ninth HITS “Journalist in Residence.” \nREGISTRATION: \nThe colloquium is taking place via Zoom. To receive the URL\, please register with Benedicta Frech at Admin.FO@h-its.org\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.\n 
URL:https://www.h-its.org/event/talk-siobhan-roberts/
LOCATION:Online
CATEGORIES:Public Events
ATTACH;FMTTYPE=image/jpeg:https://www.h-its.org/wp-content/uploads/2020/10/HITS_Siobhan_Roberts-1_web.jpg
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20201202
DTEND;VALUE=DATE:20201203
DTSTAMP:20260503T193104
CREATED:20201104T144500Z
LAST-MODIFIED:20210201T163500Z
UID:49397-1606867200-1606953599@www.h-its.org
SUMMARY:Workshop: I'm a scientist\, not a writer!
DESCRIPTION:  \nThe measure of science is citations. Whether experimental results get called significant or whether new lines of research get taken up depends on the number of citations an article receives. And it’s always articles. The primary outlet of scientific research is the journal\, and a journal’s Impact Factor (its index for frequency of article citation) is for the submitter of a manuscript a stand-in for that journal’s name. \nPresumably all citations are citations of the science reported in articles\, but what if there is more? It pays to know\, because the Impact Factor decides more than just the standing of journals and the advance of science\, the Impact Factor can decide people’s careers. The dictum “Publish or perish!” is directed at junior scientists\, funding applicants\, and research project managers\, whose personal successes or failures may hang in the citational balance. \nOur workshop I’m a scientist\, not a writer! wants to know whether writing style impacts the Impact Factor. How truthful is the claim that the better the writing\, the wider the recognition granted a research article? Contributors to the workshop suggest the hypothesis that this claim is much truer than is currently recognized. When an article presents a clear and straightforward read and when the writing style draws readers’ attentions\, then that article is likelier to be cited than an article lacking precisely these variables\, and this holds\, our contributors argue\, even after controlling for both significance of findings and soundness of methods. \nHere are the contributors to our workshop I’m a scientist\, not a writer! \nKathryn Cochran (Writing Program\, University of Chicago) \nSimon DeDeo (Social Sciences\, Carnegie Mellon University; Santa Fe Institute) \nFrauke Gräter (Biophysics\, Heidelberg Institute for Theoretical Studies / Heidelberg University) \nKen Hyland (Applied Linguistics\, University of East Anglia) \nVera Nünning (English Philology\, Heidelberg University) – Organizer \nDan Oppenheimer (Psychology\, Carnegie Mellon University) \nDaniel Shea (Writing Program\, Heidelberg University) \nMichael Strube (Computational Linguistics\, Heidelberg Institute for Theoretical Studies) \nI’m a scientist\, not a writer! invites scientists and all academics\, writing specialists and the interested public to an informed discussion about the impact of writing style on the broader success of research articles. \nThe Workshop will take place online\, 2nd December 2020. You can find the program including the abstracts here.\n \nIf you want to participate\, write an email to Aurora Natella (aurora.natella@h-its.org); we’ll then send you the program and the link for participating in the discussion. \nProgram: \n\n\n\n10.30 – 10.45\nFrauke Gräter: Introduction\n\n\n10.45 – 11.15\nVera Nünning: “On the Importance of Style for the Communication of Scientific Research”\n\n\n11.15 – 11.30\nCoffee Break\n\n\n11.30 – 12.00\nMichael Strube: “Re(de)fining Readability: A Quantitative Approach”\n\n\n12.00 – 13.00\nDaniel Shea: “Edit Your Doctoral Thesis”\n\n\n13.00 – 14.00\nLunch Break\n\n\n14.00 – 14.45\nKen Hyland: “Writing Is Researching\, Not Something We Do When It’s Finished”\n\n\n14.45 – 15.00\nCoffee Break\n\n\n15.00 – 15.45\nDanny Oppenheimer: “Contagious Academic Writing: Lessons From Viral Media\, Urban Legends\, and the Marketplace of Ideas”\n\n\n15.45 – 16.30\nKathryn Cochran: “Writing\, Readers\, and the Functions of Text: The Link between Analysis and Revision”\n\n\n16.30 – 16.45\nFinal Discussion
URL:https://www.h-its.org/event/writing-in-science-workshop/
LOCATION:Online
CATEGORIES:Workshops and Conferences
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BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20201123T140000
DTEND;TZID=Europe/Berlin:20201123T150000
DTSTAMP:20260503T193104
CREATED:20201103T120216Z
LAST-MODIFIED:20260126T100014Z
UID:49350-1606140000-1606143600@www.h-its.org
SUMMARY:Colloquium Robert Best: Molecular Simulations of Intrinsically Disordered Proteins
DESCRIPTION:  \nBy Robert Best\, National Institute of Diabetes and Digestive and Kidney Diseases\, Theoretical Biophysical Chemistry Section\, USA \nIntrinsically disordered proteins are now recognized to play a variety of roles in biology\, yet are challenging to characterize by experiment owing to the diverse ensemble of structures they populate. This makes molecular simulations\, which can generate accurate models for disordered structures\, a natural complement to experiment. I describe here how data from simulation and experiment can be combined to yield the most likely distribution of unfolded states\, and how coarse grained simulation models can be parameterized to match available experimental data for complexes of disordered proteins. Lastly\, I will talk about our work using coarse-grained models to describe phase separation to form biomolecular coacervates. \n  \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom. To receive the URL\, please register with Benedicta Frech\, Benedicta.Frech@h-its.org.\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.\n 
URL:https://www.h-its.org/event/colloquium-robert-best/
LOCATION:Online
CATEGORIES:Colloquia,Public Events
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BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20201012T110000
DTEND;TZID=Europe/Berlin:20201012T120000
DTSTAMP:20260503T193104
CREATED:20201008T111041Z
LAST-MODIFIED:20201008T112147Z
UID:49011-1602500400-1602504000@www.h-its.org
SUMMARY:Colloquium: Claudia Draxl: Predicting properties of complex materials: challenges for modern ab initio theory
DESCRIPTION:  \nProf. Dr. Claudia Draxl\, Physics Department of the Humboldt-University of Berlin\, solid-state theory group \n  \nCurriculum vitae:  \nClaudia Draxl is Einstein Professor at the Humboldt-Universität zu Berlin\, Germany and Max-Planck Fellow at the Max Planck Graduate Center for Quantum Materials. Her research interests cover theorectical concepts and methodology to get insight into a variety of materials and their properties. She is developer of the all-electron full-potential package exciting\, implementing density-functional theory (DFT) and methods beyond\, with a focus on excitations. A recently devloped package is the cluster-expansion code CELL. Actual research projects concern organic/inorganic hybrid structures\, wide-gap oxides\, thermoelectricity\, solar-cell materials\, film growth\, and more. She is one of the founders of the Novel Materials Discovery (NOMAD) Repository\, an open-access library of materials\, and the non-profit association FAIR-DI (FAIR Data Infrastructure for Physics\, Chemistry\, Materials Science\, and Astronomy). Based on this\, her data-driven research aims at finding structure in Big Data of materials science. \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom. To receive the URL\, please register with Benedicta Frech\, Benedicta.Frech@h-its.org.\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/colloquium-claudia-draxl/
CATEGORIES:Colloquia,Public Events
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BEGIN:VEVENT
DTSTART;VALUE=DATE:20200921
DTEND;VALUE=DATE:20200924
DTSTAMP:20260503T193104
CREATED:20200820T065252Z
LAST-MODIFIED:20200820T070130Z
UID:48031-1600646400-1600905599@www.h-its.org
SUMMARY:Tools for Systems biology modeling and data exchange: COPASI\, CellNetAnalyzer\, SABIO-RK\, FAIRDOMHub/SEEK
DESCRIPTION:During this 3-day course\, attendees will learn basic techniques for modeling of biochemical networks including data access and storage due to the FAIR principles. The first day introduces principles of stoichiometric and constraint-based modeling coupled with hands on exercises using CellNetAnalyzer. The second day continues with kinetic modeling techniques which will be illustrated and exercised with COPASI. The third day SABIO-RK is used as a resource for kinetic data and FAIRDOMHub/SEEK is introduced as a data and model management platform fitted to the needs of systems biologists. The hands on exercises throughout the three days will ensure that attendees become familiar with the software tools and with analyzing\, creating\, editing\, importing\, simulating and storing biochemical networks.
URL:https://www.h-its.org/event/tools-for-systems-biology-modeling-and-data-exchange-copasi-cellnetanalyzer-sabio-rk-fairdomhub-seek-2/
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20200908T110000
DTEND;TZID=Europe/Berlin:20200908T120000
DTSTAMP:20260503T193104
CREATED:20200901T091509Z
LAST-MODIFIED:20200901T094559Z
UID:48266-1599562800-1599566400@www.h-its.org
SUMMARY:Colloquium Jens Meiler: Innovative Computational Methods for Protein Structure Prediction\, Drug Discovery\, and Therapeutic Design
DESCRIPTION:  \nProf. Dr. Jens Meiler\, Vanderbilt University\, Informatics Center for Structural Biology\, USA \n  \nCurriculum vitae:  \nJens Meiler studied Chemistry Leipzig University in Germany before he obtained his PhD working in the laboratory of Christian Griesinger at the Goethe University in Frankfurt developing new computational methods for biomolecular NMR spectroscopy. In 2001 he moved to Seattle to work with David Baker creating the protein modeling software Rosetta. In 2005 he joined the faculty at Vanderbilt University. In his research Dr. Meiler fuses computational and experimental efforts to investigate proteins\, the fundamental molecules of biology\, and their interactions with small molecule substrates\, therapeutics\, or probes. He develops computational methods with three major ambitions in mind: to enable protein structure elucidation of membrane proteins\, design proteins with novel structure and/or function\, and understand the relation between chemical structure and biological activity for drug-like small molecules. His research team in Nashville consists of around 30 undergraduate\, graduate\, and post-graduate students as well as staff scientists. He co-authored more than 200 peer-reviewed publications (H-index >40). Jens Meiler received several honors including the Chancellor Faculty Award at Vanderbilt University and the Friedrich-Wilhelm-Bessel Award of the Humboldt Foundation. In January 2020\, with an Alexander von Humboldt Professorship\, Jens Meiler became director of the newly founded Institute for Drug Discovery at Leipzig University. \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom. To receive the URL\, please register with Benedicta Frech\, Benedicta.Frech@h-its.org.\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.\n 
URL:https://www.h-its.org/event/colloquium-jens-meiler/
CATEGORIES:Colloquia,Public Events
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BEGIN:VEVENT
DTSTART;TZID=Europe/Berlin:20200629T110000
DTEND;TZID=Europe/Berlin:20200629T120000
DTSTAMP:20260503T193104
CREATED:20200609T105544Z
LAST-MODIFIED:20260126T100233Z
UID:46813-1593428400-1593432000@www.h-its.org
SUMMARY:Colloquium Robert C. Williamson: The AI of Ethics
DESCRIPTION:  \nProf. Dr. Robert C. Williamson\, Australian National University\, Research School of Computer Science\, Australia \nWith the rapid growth of AI and its deployment with consequences to people\, ethical concerns regarding AI have become extremely topical. In this talk I will present a view somewhat contrary relative to much of the current literature. After briefly summarising some of the ethical concerns\, I will argue that \n\nthe ethical problems of AI can be well understood\, and mitigations and progress can be made\, by recognising that AI\, as a technology shares many features with other older technologies;\nethical decisions have always been made using technologies;\nthe careful formulation of the problems to be solved is more important than immediately attempting to come up with solutions;\nin so doing new and valuable research directions in AI are opened up;\nmany of the problems ascribed to AI are more to do with the business models within which they are used; and\nwhile there are pressing problems that demand solving\, there are also many promising prospects for making real ethical progress with AI technologies as tools – it all depends upon the choices that we make.\n\n  \n  \nREGISTRATION: \nThe colloquium is taking place via Zoom. To receive the URL\, please register with Benedicta Frech\, Benedicta.Frech@h-its.org.\nIn case you are not able to attend\, you can watch the talk afterwards on the HITS YouTube channel: https://www.youtube.com/user/TheHITSters.
URL:https://www.h-its.org/event/colloquium-robert-c-williamson/
CATEGORIES:Colloquia,Public Events
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