1 - From research data to data‐ centric research [ID:52263]
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Our special guest today is Claudia Draxel. She studied physics in Graz, physics and mathematics,

I should say, and had also their doctorate in Graz on semiconductor superlattices. She then

moved to Vienna as a postdoc, where she was in a group that worked heavily on DFT and

superconductivity. In particular, she was part of the code development of the Vienna 2K code,

which is a very famous code, I should say. She then moved to Graz, where she performed research on

organic semiconductors, so after superconductors, now semiconductors, and there she started also

with a research on excited states in particular. In between, she moved to Uppsala, but in Graz,

she went up from tenure-track professor to associate professor. She also received in this

time Dr. Honoris Causa in Uppsala University, and then moved over to Leoben, where she became

a full professor. This is notably, you know, normally you get professor and then at the end

of your life you get a Honoris Causa doctorate, some of us, and she did it the other way around,

funny enough. Okay, and in Leoben she worked on excited state alloys and mechanical properties,

and she was starting to develop a code with the name exciting that is a benicio code for

excited state, emphasizing on excited state. And since 2011, she's full professor at Humboldt

University in Berlin, where she started to build up a repository for DFT, density functional theory,

data. And there are a lot of people actually, the community started to upload their data to

this repository, and since then a huge database was formed on material science data, which is a

very valuable data set today for materials research. And this is where this research comes about,

from research data to data-centric research. I should say that based on this success on this

Nomad repository, she also launched a consortium on research data in the

nationale for some start and infrastructure scheme. So there's a consortium on material

science research data that is headed by Claudia Traxel, she's the speaker, and we are also

contributing here in Erlangen to this endeavor, I should say. Claudia, but now you will talk about

data and from research data to data-centric research. Thank you very much Heike for this

nice and very detailed introduction. Yeah, let's start right away, actually feel free to interrupt

me anytime when you have questions. So let me start with something completely different, right?

So how much do we care about our environment? So if you look at this mess here, so it's high time to do

something about this, I mean we all notice, and so well some of us may have some solar cells on the

roof, others may, well actually we're all forced to replace the light bulb by something which is

more energy efficient. Some people drive an electric car actually, which is not a new invention,

because the first cars were actually electric, this is a model from 1890. Well, some gave up their cars

and just bike, but what we all do is actually, I hope so, that we separate our trash into different

trash bins, right? And hopefully it doesn't end up like this. So well, if you believe that you're in

the wrong talk, because well we're in the biologic building, but actually I'm a physicist, I'm a solid

state theorist actually, but what has this to do with environment, right? Have you ever thought

about how green our research is actually, and with green I mean, is it ecologically, is it responsible,

is it sustainable, is it efficient actually, this probably does not really work, but anyway,

is it efficient and is it fair, right? So what has this to do with, I thought, with, I talked about,

have you ever been thinking about recycling the stuff that you are doing? And actually I have to

admit that I have become a trash expert in research data during the last years, but of course this is

only my hobby. In my real life I'm a material scientist, a computational material scientist.

So let's switch gears and let's go to materials, and of course to think about what we can do for

the environment is definitely to search for new materials, and of course all the problems that

we have, we want to make the whole process faster to find new materials that are suitable for many

different applications, because our society actually deals with materials in all kinds of

aspects. So be it our beloved gadgets like phones or telephones or entertainment or just drilling

tools, or probably we won't give up traveling, so we would like to have means of transportation

that are lighter and consume less energy. Lighting I already have mentioned, but well, we also want

to live long and then we want to have healthy bones and healthy teeth, and this means that from

time to time you may like to replace something in your body and also for this you need materials.

Presenters

Prof. Dr. Claudia Draxl Prof. Dr. Claudia Draxl

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01:03:13 Min

Aufnahmedatum

2024-04-17

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2024-04-19 14:40:29

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From research data to data-centric research

Claudia Draxl

Physics Department and Iris Adlershof, Humboldt-Universität zu Berlin

 

The vast amounts of research data generated daily in the field of materials science are considered a gold mine of the 21st century. How can we turn this resource into knowledge and value? Data-centric approaches – machine learning (ML) and, more generally, artificial intelligence (AI) algorithms – have entered many scientific fields. They complement our traditional research and have already been successfully used to predict new materials with improved properties. However, one drawback remains that almost all of these investigations are based on data sets that have been created or adapted for the specific purpose. Therefore, ML results are mainly interpolations rather than out-of-the-box predictions. To change this situation, data from different sources must be brought together. Here, a comprehensive FAIR (Findable, Accessible, Interoperable, and Re-usable) data infrastructure plays a critical role. Leveraging the knowledge created by the entire community promises major breakthroughs for AI in materials research, but also comes with challenges. I will discuss how the consortium FAIRmat is dealing with all these aspects, address the issue of sustainable research, and show examples of how data can be used by AI to generate insight that cannot be gained from single investigations.

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