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DTSTART;TZID=Europe/Helsinki:20241127T131500
DTEND;TZID=Europe/Helsinki:20241127T140000
DTSTAMP:20260417T152050
CREATED:20241125T075043Z
LAST-MODIFIED:20241127T081310Z
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SUMMARY:AI in CHEM Seminar Series: Intro session with Miguel Caro
DESCRIPTION:This talk is part of the “AI and Machine Learning in Chemical Research and Industry” Seminar Series organized by the Aalto University School of Chemical Engineering. It is open to all members of the public. Registered students in course CHEM-E4190 can also obtain 1cr by attending the seminars and completing the assignments. \nDate and location\n\nWednesday 27 November 2024 @ 13:15-14:00\nA304 Ke2 lecture hall in the main building of the School of Chemical Engineering\, Kemistintie 1\, 02150 Espoo.\n\nAgenda\n\n13:00-13:15. Setup and brief info for the registered students.\n13:15-14:00. Seminar by Miguel Caro\, lecture hall A304.\n14:00-onwards. Coffee\, netwoking and mingling in the lobby adjacent to the lecture hall.\n\nSeminar info\nAchieving a new degree of realism in materials modeling with machine learning \nWe are in the middle of an AI revolution in all aspects of society. However\, machine learning had already been trending in chemistry and materials science for a few years before ChatGPT popularized the use of AI among the general public. After a brief introduction to the field of AI in chemical research\, and links to the upcoming talks in the Seminar Series\, I will give some examples\, from our own group’s research activities\, showcasing the use of atomistic machine learning to achieve a degree of realism in materials modeling that was previously out of reach. \nAbout the speaker\nMiguel Caro is Senior Scientist at the Department of Chemistry and Materials Science\, Aalto University\, as well as main organizer of the AI in CHEM Seminar Series and teacher in charge of course CHEM-E4190. For more info\, visit miguelcaro.org.
URL:https://ocamm.fi/event/ai-in-chem-seminar-series-intro-session-with-miguel-caro/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Seminar
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20241101T131500
DTEND;TZID=UTC:20241101T140000
DTSTAMP:20260417T152050
CREATED:20241023T133256Z
LAST-MODIFIED:20241023T133256Z
UID:253-1730466900-1730469600@ocamm.fi
SUMMARY:Special seminar by Dr. Konstantinos Konstantinou
DESCRIPTION:Save the date! OCAMM presents a special seminar by Dr. Konstantinos Konstantinou from the University of Turku\, who will talk about atomistic simulations of phase-change materials for aerospace applications. This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 1 November 2024 @ 13:15 in lecture hall D311 (Ke5) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to find out how order/disorder transitions in a material can be used to construct nanoscale computer memories! \nTitle \nNon-volatile phase-change memory for spaceship application \nAbstract \nRadiation-hard non-volatile memories are in high demand by the space community for implementation in microcontrollers and solid-state data recorders. In phase-change memories\, binary data are represented as changes in structural phase rather than by stored electrical charge; thus\, these devices are supposed to be tolerant to ionizing radiation effects. Ion irradiation corresponds to a process that involves the production of non-equilibrium cascades in the host material\, and the atomistic modelling of such events in glasses is challenging. Here\, radiation damage in amorphous Ge2Sb2Te5 phase-change memory material is modelled by carrying out thermal-spike simulations with ab initio molecular-dynamics calculations. A stochastic boundary-conditions approach is employed to treat the thermal nature of the cascades and drive the modelled system back to equilibrium in a natural way. The dynamics of the cascade evolution shows that the time-scale of the ballistic phase of the cascade inside the glass model is very short. Investigation of the atomic geometry highlights a structural recovery from the damage imposed during ion irradiation\, since the glass manages to maintain its amorphous network. Analysis of the bonding for all the species in the glass structure reveals particular structural modifications in the local atomic environments and the connectivity of the amorphous network. Overall\, the simulations manifest the remarkable ability of Ge2Sb2Te5 phase-change memory material to be radiation-tolerant\, hence indicating its potential applications in future space and other radiation-present environments. \nAbout the speaker \nAfter completing his MSc degree in Computational Physics at the Aristotle University of Thessaloniki in Greece\, Konstantinous moved to the UK to obtain a PhD in Physics from University College London. He then joined the University of Cambridge as a research associate in Chemistry. Konstantinos came to Finland in 2020 as postdoctoral researcher in Tampere University before joining the University of Turku\, where he currently holds the prestigious Academy Fellow position. His current research interests include defects in amorphous semiconductors\, resistive switching memories\, machine-learned molecular-dynamics simulations\, charge trapping processes\, and electronic excitations\, among others.
URL:https://ocamm.fi/event/special-seminar-by-dr-konstantinos-konstantinou/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Seminar
ATTACH;FMTTYPE=image/jpeg:https://ocamm.fi/wp-content/uploads/2024/10/konstantinos.jpg
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20240808T080000
DTEND;TZID=UTC:20240808T170000
DTSTAMP:20260417T152050
CREATED:20240808T061521Z
LAST-MODIFIED:20240808T062359Z
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SUMMARY:Special seminar by Dr. Michael Nolan
DESCRIPTION:Save the date! OCAMM presents a special seminar by Dr. Michael Nolan from the Tyndall National Institute\, Ireland on ab initio atomistic simulation of the chemical processes involved in atomic layer processing\, such as atomic layer deposition (ALD) and atomic layer etching (ALE). This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 9 August 2024 @ 9:30 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to learn more about how you can simulate the growth (and destruction!) of materials one atomic layer at a time! \nTitle\nFirst Principles Simulations of Atomic Level Processing \nAbstract\nAtomic level processing allowed for deposition and etch of materials on complex substrates giving a high level of control over conformality and uniformity. In this seminar I will discuss how first principles simulations provide insights into a range of process chemistries. This includes atomic layer etching of high-k oxides\, deposition of hybrid organic-inorganic materials and plasma deposition of metals. \nAbout the speaker\nDr. Michael Nolan is head of the Materials Modelling for Devices group at the Tyndall National Institute in Cork\, Ireland\, whose aim is “to understand and predict how devices work\, by research based on modelling materials at the atomic scale”. The applied focus areas are\, among others\, electronics\, solar energy conversion\, atomic-layer processing of materials\, and surface-based heterogeneous catalysis. Dr. Nolan carries out his modeling work in close collaboration with experimental groups and industry.
URL:https://ocamm.fi/event/special-seminar-by-dr-michael-nolan/
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Moscow:20240617T140000
DTEND;TZID=Europe/Moscow:20240620T170000
DTSTAMP:20260417T152050
CREATED:20231218T122555Z
LAST-MODIFIED:20240805T085545Z
UID:135-1718632800-1718902800@ocamm.fi
SUMMARY:Recent Advances in Computer-aided X-ray Spectroscopy
DESCRIPTION:Recent Advances in Computer-aided X-ray Spectroscopy\n \nMotivation and overview\nX-ray spectroscopic techniques\, such as X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS)\, as well as different related techniques\, have been instrumental in improving our understanding of the structure of complex materials. However\, direct interpretation of experimental X-ray spectra is often hindered by overlapping signatures\, e.g.\, two different atomic environments can contribute in the same region of a material’s spectrum\, making it impossible to tell them apart. At the same time\, experimentalists often rely on simplified theoretical references to interpret their spectra. For these reasons\, simulations have always had an important role in interpretation of X-ray spectra since electronic-structure-based computations of core-level excitation energies became practical a couple of decades ago. Still\, many challenges remain regarding the accuracy and cost of these computations\, and how to reliably combine them with experiment. The field has seen rapid growth and development in recent years\, due to fundamental and methodological development (e.g.\, the development of low-scaling algorithms for core-level spectroscopy) as well as the introduction of machine-learning techniques which are opening up avenues that were not previously obvious\, both in terms of speeding up the computational predictions and integrating simulations and experiments. \nAbout this workshop\nThis workshop aims to get the community of computational X-ray spectroscopy together\, and discuss recent advances\, outstanding challenges\, and the directions in which the field will be developing in the near and medium future. In particular\, the workshop will cover advances in 1) highly accurate electronic structure techniques\, 2) methodologies for high-throughput spectra generation and materials screening\, 3) machine learning to speed up X-ray spectra predictions\, 4) machine learning to aid in the interpretation of experimental spectra\, 5) structure inference from spectra\, 6) novel techniques combining experimental and simulated spectra\, 7) applications to specific materials and molecules. \nWhile the event is focused on computational approaches\, one of the aspects we want to highlight are the developments combining experiment and simulation\, and we want to hear from experimentalists what are the outstanding challenges and how they understand the role of computations in aiding in the interpretation of experimental results. For this reason we have included experimental experts in the roster of proposed speakers below. \nInvited Speakers\n\nAnnika Bande (Hannover University & HZ Berlin\, Germany)\nMaria Chan (Argonne National Lab\, US)\nDorothea Golze (TU Dresden\, Germany)\nDeyu Lu (Brookhaven National Lab\, US)\nReinhard Maurer (University of Warwick\, UK)\nMounir Mensi (EPFL\, Switzerland)\nRobert Palgrave (UCL\, UK)\nPaavo Penttilä (Aalto University\, Finland)\nAnna Regoutz (UCL\, UK)\nSami Sainio (Aalto/SLAC)\n\nVenue\nThe conference will take place in the main campus of Aalto University\, in the Helsinki metropolitan area. The venue is the Aalto University’s School of Chemical Engineering’s main building\, Kemistintie 1\, Espoo\, 02150 Finland. \nAalto University is very well connected within the Helsinki metro area. The Otaniemi campus can be reached via metro (“Aalto University” stop) and the light rail (“Maari”\, “Aalto-yliopisto” and “Otaranta” stops\, from west to east). Please visit the website of HSL\, the company operating the public transport system in the Helsinki metro area. This includes buses\, the metro\, trains\, downtown trams\, the light rail\, and some municipal ferry services (e.g.\, to the Suomenlinna fortress island). Public transport in the Helsinki metro area is safe\, clean and reliable. The easiest way to use the public transport system is to download the HSL app on your phone. \nThe Aalto University campus can be reached from Helsinki airport\, e.g.\, by combining the train with the metro (changing at Helsinki’s Central Railway Station). Non-collective public transport options like taxis are also available\, including popular apps like Uber; these are significantly pricier than collective transportations but might be more convenient depending on the situation (e.g.\, if you are in a hurry to reach the airport). \nImportant information about disruptions to the Metro service during Summer 2024\nThere are ongoing renovation works during the Summer months of 2024 that will impact Metro services. The most important disruptions are: \n\nClosing of the Helsinki Central Railway Station Metro station during 3 June – 1 September 2024. While the Central Railway Station will keep operating regular train services (both short and long distance)\, travelers will not be able to transfer to the Metro line at this station. The westbound Metro services will operate from Kamppi station\, which will be the East terminus of the Metro line during this time. Travelers wishing to go to Aalto University with the Metro should thus board at Kamppi Metro station or any other station west of Kamppi (e.g.\, Ruoholahti). Do not board the Metro line at any station east of the Central Railway Station\, as those Metro trains are only eastbound and do not go to Aalto University. If you are arriving in the Central Railway Station by regular rail service\, e.g.\, with the train from the ariport\, you can either walk to Kamppi (5-10 minute walk) or use tram lines 9 or 9B – it is probably easiest to walk and enjoy Helsinki city center. More info here.\nTietotie exit of the Aalto University Metro station is closed starting 3 June for about 5 weeks. The Aalto University Metro station has two exits/entrances: Tietotie and Otaniementie. The exit closest to the conference venue\, Otaniementie\, will remain open during the conference. Thus\, this disruption should have very little impact on RACXS participants. Read more here.\nMellunmäki Metro station closed during 3 June – 8 September. This only affects public transit in the East Helsinki region and should not affect the vast majority of RACXS participants. If you want to read more about this\, click here.\n\nSchedule and program\nSome of the speakers agreed to share their talks publicly. \nWe will start in the afternoon (~2pm) of Monday 17 June (so that participants from Europe can travel in the morning) and end with a full day on Thursday 20 June. This is the detailed program of the workshop. \n\n\n\n\nMonday 17 June\n\nTuesday 18 June\nWednesday 19 June\nThursday 20 June\n\n\n\n9:30\nMounir Mensi (invited):\n“Dealing with the Surjective Nature of XPS”\nReinhard Maurer (invited):\n“X-ray spectroscopic signatures of chemical bonding and dynamics at metal-organic interfaces”\nMaria Chan (invited):\n“Data-driven capture and analysis of core-level spectra”\n\n\n10:10\nJavier Heras-Domingo (contributed):\n“Unlocking the Potential of EXAFS: Machine Learning Approaches for Spectroscopic Data”\nDylan Morgan (contributed):\n“Using Orbital-Constrained DFT to Simulate Surface Spectroscopy with Relativistic Corrections”\nAneta Gójska (contributed):\n“The K-X-ray intensity ratios as a tool of examination and thickness measurements of coating layers”\n\n\n10:30\nCoffee break\n\n\n11:00\nSami Sainio (invited):\n“Interpretation of experimental spectra and some related pitfalls”\nDeyu Lu (invited):\n“Data-driven X-ray absorption spectral analysis: theory\, workflow\, database and machine learning”\nAnna Regoutz (invited):\n“Recent developments in Hard X-ray Photoelectron Spectroscopy and Combination with Theoretical Approaches”\n\n\n11:40\nSam Hall (contributed):\n“X-ray Absorption Spectra Prediction of Extended Graphene Oxide Nanoflakes using Graph Neural Networks”\nBo Zhao (contributed):\n“Automated Mössbauer spectroscopy”\nMichael Walter (contributed):\n“Predicting x-ray absorption and photoemission spectra on the absolute energy scale”\n\n\n12:00\nLunch at Maukas\nLunch at Maukas\nLunch at conference venue\n\n\n13:30\nRobert Palgrave (invited):\n“Quantitative Simulation of XPS Valence Band Spectra from DFT”\nAnnika Bande (invited):\n“Prediction AND INTERPRETATION of XAS Spectra using Graph Neural Networks”\nConor Rankine (contributed):\n“Teaching Core-Hole Spectroscopy to a Deep Neural Network”\n\n\n14:00\nWelcome to participants at Kemistintie 1 (coffee served)\n13:50\nThomas Pope (contributed):\n“Refining the Syllabus: Can Physically Motivated Descriptors Improve Predictions”\n\n\n14:10\nLena Bäuml (contributed):\n“Following the Coupled Nuclear and Electron Dynamics of Chlorophyll with XMS-CASPT2 X-Ray Absorption Spectra”\nNavanthara Karippara Jayadev (contributed):\n“Insights to the Auger decay in benzene”\nBibek Samal (contributed):\n“A Parameter-Free Approach for Modeling X-ray Emission and Photoelectron Spectroscopy”\n\n\n14:30\nDorothea Golze (invited):\n“Accurate prediction of core-level spectra with GW for complex materials”\n14:30\nCoffee break\n\n\n15:10\nPaavo Penttilä (invited):\n“Upgrading X-ray scattering analysis of wood through modeling and machine learning”\n15:00\nXing Wang (tutorial):\n“Streamlining Core-Level Spectroscopy Calculations with AiiDAlab Quantum ESPRESSO App”\nTigany Zarrouk (tutorial):\n“TurboGAP : Machine-Learned Potential Atomistics with Experimental Observable Prediction/Optimization”\n\n\n\n15:50 – 17:00\nMingling (snacks & refreshments)\n16:00 – 17:30\nPoster session (snacks & refreshments)\n\n\n\n\n\n\n\n19:00 – 21:00\n\nDinner at Restaurant Fat Lizard Otaniemi\n\n\n\n\nParticipants\n\n\n\nAbdurrahman\nAdhyatma\nUniversity of Turku\nabadhy@utu.fi\n\n\nAnnika\nBande\nHannover Univeristy and Helmholtz-Zentrum Berlin\n\n\n\nLena\nBäuml\nLudwig Maximilian University of Munich\n\n\n\nPrajna\nBhatt\nUCL\n\n\n\nMiguel\nCaro\nAalto University\nmiguel.caro@aalto.fi\n\n\nMaria\nChan\nArgonne National Laboratory\nmchan@anl.gov\n\n\nPrathibha\nChandrashekhar\nUppsala University\nprathibha.chandrashekhar@physics.uu.se\n\n\nCarlos\nCorral-Casas\nImperial College London\nc.corral-casas@imperial.ac.uk\n\n\nMandira\nDas\nUniversity of Turku\nmandda@utu.fi\n\n\nDhilan\nDevadasan\nThermo Fisher Scientific\ndhilan.devadasan@thermofisher.com\n\n\nAndrea Filippo\nDi Feo\nLUT University\nandrea.di.feo@lut.fi\n\n\nAneta\nGójska\nNational Centre for Nuclear Studies\naneta.gojska@ncbj.gov.pl\n\n\nDorothea\nGolze\nTU Dresden\ndorothea.golze@tu-dresden.de\n\n\nSam\nHall\nHelmholtz-Zentrum Berlin\nsamuel.hall@helmholtz-berlin.de\n\n\nJavier\nHeras Domingo\nICIQ\njheras@iciq.es\n\n\nRina\nIbragimova\nAalto University\nrina.ibragimova@aalto.fi\n\n\nNayanthara\nK. Jayadev\nUniversity of Southern California\nkarippar@usc.edu\n\n\nJiahui\nKang\nAalto Universtiy\njiahui.kang@aalto.fi\n\n\nJannis\nKockläuner\nTU Dresden\njannis.kocklaeuner@mailbox.tu-dresden.de\n\n\nAlisher\nKumarov\nLUT\nalisher.kumarov@lut.fi\n\n\nDeyu\nLu\nBrookhaven National Laboratory\ndlu@bnl.gov\n\n\nReinhard\nMaurer\nUniversity of Warwick\n\n\n\nMounir\nMensi\nEPFL – Switzerland\nmounir.mensi@epfl.ch\n\n\nClelia\nMiddleton\nNewcastle University\n\n\n\nDylan\nMorgan\nUniversity of Warwick\ndylan.morgan@warwick.ac.uk\n\n\nHolger\nNeupert\nCERN\nHolger.Neupert@cern.ch\n\n\nRobert\nPalgrave\nUCL\nr.palgrave@ucl.ac.uk\n\n\nPaavo\nPenttilä\nAalto University\n\n\n\nThomas\nPope\nNewcastle University\nthomas.pope2@newcastle.ac.uk\n\n\nPaulina\nPrslja\nAalto university\npaulina.prslja@aalto.fi\n\n\nRamesh\nRaju\nAalto University\nramesh.raju@aalto.fi\n\n\nConor\nRankine\nUniversity of York\n\n\n\nAnna\nRegoutz\nUniversity College London\n\n\n\nSami\nSainio\nAalto/SLAC\n\n\n\nBibek\nSamal\nTata Institute of Fundamental Research\nbibeksamal8@gmail.com\n\n\nAri Paavo\nSeitsonen\nÉcole Normale Supérieure\nAri.P.Seitsonen@iki.fi\n\n\nTorsten\nStaab\nUniversity Würzburg – LCTM\ntorsten.staab@uni-wuerzburg.de\n\n\nMilica\nTodorovic\nUniversity of Turku\n\n\n\nKrystian\nTrela\nNational Centre for Nuclear Studies\nkrystian.trela@ncbj.gov.pl\n\n\nRyan\nTrevorah\nUniversity of Helsinki\nryan.trevorah@helsinki.fi\n\n\nXing\nWang\nPaul Scherrer Institute\nxing.wang@psi.ch\n\n\nYanzhou\nWang\nAaalto University\nyanzhou.wang@aalto.fi\n\n\nMichael\nWalter\nUniversity of Freiburg\nMichael.Walter@fmf.uni-freiburg.de\n\n\nYerkezhan\nYerkinbekova\nLUT University\nyerkezhan.yerkinbekova@lut.fi\n\n\nTigany\nZarrouk\nAalto University\ntigany.zarrouk@aalto.fi\n\n\nBo\nZhao\nTU Darmstadt\nbo.zhao@tmm.tu-darmstadt.de\n\n\n\nRegistration\nThe registration closed on 5 April 2024. If you applied\, you should have already been notified with a decision regarding your application. \nOrganizers\nScientific organizing committee\n\nMiguel Caro\, Aalto University (Finland)\nPatrick Rinke\, Aalto University (Finland)\nTigany Zarrouk\, Aalto University (Finland)\n\nPractical matters\n\nDora Javor\, Aalto University (Finland)\n\nAffiliations\nThis workshop is organized by OCAMM and affiliated to the Finnish Synchrotron Radiation User Organisation (FSRUO). \n \nSponsors\nIn addition to organization support by OCAMM\, the Recent Advances in Computer-aided X-ray Spectroscopy conference is financially supported by the Psi-K network\, the Finnish CECAM node\, the Aalto University Deparment of Chemistry and Materials Science\, and the Aalto Science Institute.
URL:https://ocamm.fi/event/recent-advances-in-computer-aided-x-ray-spectroscopy/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Conference
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2023/12/logo.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20240318T141500
DTEND;TZID=UTC:20240318T151500
DTSTAMP:20260417T152050
CREATED:20230907T120034Z
LAST-MODIFIED:20240318T083359Z
UID:115-1710771300-1710774900@ocamm.fi
SUMMARY:Seminar by Prof. Volker Deringer on machine-learning-based simulation of amorphous materials
DESCRIPTION:OCAMM presents a special seminar by Prof. Volker Deringer from the University of Oxford\, UK on machine-learning-based simulation of amorphous materials. This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 18 March 2024 @ 14:15 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to delve into the intricate atomic structure and fascinating properties of amorphous materials! \nTitle \nMachine-learning-driven advances in modelling amorphous materials \nAbstract \nUnderstanding the connections between the atomic-scale structure of materials and their macroscopic properties is among the most important research challenges in solid-state and materials chemistry. Atomistic simulations based on quantum-mechanical methods have played a key role in this – but they are computationally demanding\, and therefore they will inevitably reach their limits when materials with highly complex structures are to be studied. Machine learning (ML) based interatomic potentials are a rapidly emerging approach that helps to overcome this limitation: being “trained” on a suitably chosen set of quantummechanical data\, ML potentials achieve comparable accuracy whilst giving access to much larger-scale simulations – with thousands or even millions of atoms.\nIn this presentation\, I will showcase some recent advances in the modelling and understanding of inorganic materials that have been enabled by ML-driven simulations. I will argue that ML potentials are particularly useful for modelling non-crystalline (amorphous) structures that are difficult to characterise experimentally. I will survey recent work ranging from structural transitions in amorphous silicon [1] to multicomponent systems – specifically\, chalcogenide phase-change materials used in digital data storage [2]. I will also discuss methodological aspects\, including a perspective for using large synthetic datasets to pre-train neural-network potentials which can subsequently be fine-tuned on quantum-mechanical data [3]. The development of new\, accurate and efficient atomistic ML models promises a way to more fully understand the structure and properties of amorphous materials on the atomic scale.\n[1] V. L. Deringer\, N. Bernstein\, G. Csányi\, C. Ben Mahmoud\, M. Ceriotti\, M. Wilson\, D. A. Drabold\, S. R. Elliott\, Nature 2021\, 589\, 59.\n[2] Y. Zhou\, W. Zhang\, E. Ma\, V. L. Deringer\, Nat. Electron. 2023\, 6\, 746.\n[3] J. L. A. Gardner\, K. T. Baker\, V. L. Deringer\, Mach. Learn.: Sci. Technol. 2024\, 5\, 015003.
URL:https://ocamm.fi/event/seminar-by-prof-volker-deringer-on-machine-learning-based-simulation-of-carbon-materials/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Seminar
ATTACH;FMTTYPE=image/jpeg:https://ocamm.fi/wp-content/uploads/2023/09/volker-deringer.jpg
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20240312
DTEND;VALUE=DATE:20240315
DTSTAMP:20260417T152050
CREATED:20230816T150048Z
LAST-MODIFIED:20240802T151728Z
UID:72-1710201600-1710460799@ocamm.fi
SUMMARY:LOBSTER School 2024
DESCRIPTION:LOBSTER School on Chemical Bonding Analysis\n \nMotivation and overview\nThe need to understand why a particular material is stable or not is of paramount importance for computational materials science. Today\, atomic-scale materials modelling is clearly dominated by high-performance density-functional theory (DFT) using plane waves and pseudopotentials\, but understanding the often incredibly complex results frequently benefits from a thorough chemical-bonding analysis using local orbitals. This 3-day school will teach ~25 participants how to carry out chemical-bonding analysis in general. In particular\, the computer program LOBSTER will be introduced\, which has been designed to suit the needs of high-performance materials simulations by being able to process output from VASP\, ABINIT and Quantum ESPRESSO. The school will be the fifth in a series of previous successful ones in Germany\, China\, Japan\, and an online school during the COVID-19 pandemic. It is targeted at researchers from various fields of computational science such as chemistry\, physics\, and materials science. \nMethods for chemical-bonding analysis\nAs the search for new materials based on increasingly CPU-affordable electronic structure calculations gathers pace\, and the amount of data generated by high-throughput calculations continues to accumulate\, it becomes important to develop effective quantitative techniques to make sense of this wealth of information. While electronic structure calculations\, predominantly based on DFT\, have proven increasingly reliable and useful in understanding and predicting the properties of solids\, the intricate contribution of local bonding networks in these materials escapes the most commonly used DFT analysis tools. A standard tool to probe the local character of the material’s band structure is the projected density of states (PDOS). Unfortunately\, the PDOS only provides information about where electrons reside in the material\, and not about how much local interactions contribute to the cohesive energy of the material. The crystal orbital Hamilton population (COHP) analysis\, developed by Dronskowski and Blöchl in 1993\, allows one to quantify the energy contribution of individual atomic bonds to the total energy of the system (the bond strength). This tool has established itself as a widely used method for understanding existing and new materials\, because it provides a detailed quantitative way to establish links between the (macroscopic) properties of a material and its microscopic structure. \nLecturers\n\nProf. Richard Dronskowski\, RWTH Aachen University (Germany)\nProf. Volker Deringer\, University of Oxford (UK)\nDr. Janine George\, Federal Institute for Materials Research and Testing\, Berlin (Germany) and FS University Jena (Germany)\nDr. David Schnieders\, RWTH Aachen University (Germany)\nPeter Müller\, RWTH Aachen University (Germany)\n\nVenue\nThe LOBSTER School 2024 will take place in the main campus of Aalto University\, in the Helsinki metropolitan area. The School’s venue is Aalto Design Factory‘s Studio\, Puumiehenkuja 5A\, Espoo\, 02150 Finland. \nAalto University is very well connected within the Helsinki metro area. The Otaniemi campus can be reached via metro (“Aalto University” stop) and the light rail (“Maari”\, “Aalto-yliopisto” and “Otaranta” stops\, from west to east). Please visit the website of HSL\, the company operating the public transport system in the Helsinki metro area. This includes buses\, the metro\, trains\, downtown trams\, the light rail\, and some municipal ferry services (e.g.\, to the Suomenlinna fortress island). Public transport in the Helsinki metro area is safe\, clean and reliable. The easiest way to use the public transport system is to download the HSL app on your phone. \nThe Aalto University campus can be reached from Helsinki airport\, e.g.\, by combining the train with the metro (changing at Helsinki’s Central Railway Station). Non-collective public transport options like taxis are also available\, including popular apps like Uber; these are significantly pricier than collective transportations but might be more convenient depending on the situation (e.g.\, if you are in a hurry to reach the airport). \nSchedule\nThis is the preliminary schedule. More detailed information will be provided later. \n\n\n\n\nTuesday 12 March\nWednesday 13 March\nThursday 14 March\n\n\n9:00 – 9:30\nRegistration and welcome addresses (9:20 Miguel Caro & 9:25 Richard Dronskowski)\n\n\n\n\n9:30 – 10:30\nChemical Bonding 101 (Richard Dronskowski)\nCharges\, Madelung\, Bond Indices\, Polarizations (Peter Mueller)\nDefects\, nanomaterials\, amorphous matter (Volker Deringer)\n\n\n10:30 – 11:00\nCoffee break\nCoffee break\nCoffee break\n\n\n11:00 – 12:30\nPractical session: LOBSTER installation\, first steps\nPractical session: advanced features and visualization\nPractical session: application of the previous session\n\n\n12:30 – 14:00\nLunch break (participants pay for their own lunch – Maukas space reservation at 12:45)\nLunch break (participants pay for their own lunch – Maukas space reservation at 12:45)\nLunch break (participants pay for their own lunch – Arvo space reservation at 12:45)\n\n\n14:00 – 15:00\nLOBSTER nuts-and-bolts\, plane waves & orbitals\, projection to atomic orbitals (Daniel Schnieders)\nLOBSTER advanced\, projection to molecular orbitals\, other basis sets\, magnetism\nLOBSTER automation (Janine George)\n\n\n15:00 – 15:30\nCoffee break\nCoffee break\nCoffee break\n\n\n15:30 – 17:00\nPractical session: basic features\nPractical session: more advanced features\nPractical session: application of the previous session\n\n\n17:30 – 19:00\nPoster session (takes place at the School of Chemical Engineering building’s upstairs lobby\, Kemistintie 1)\n\n\n\n\n18:30 – 20:30\n\nDinner @ Fat Lizard Restaurant Otaniemi\n\n\n\n\nParticipants\n\n\n\nName\nInstitution\nContact\n\n\nMiguel Caro\nAalto University\nmiguel.caro@aalto.fi\n\n\nPeter Müller\nRWTH Aachen University\npeter.mueller@ac.rwth-aachen.de\n\n\nHanwen Zhang\nUniversity of Oxford\n\n\n\nJavier Sanz Rodrigo\nDTU\nsanz@dtu.dk\n\n\nRajeev Dutt\nUniversity of Warwick\nrajeev.dutt@warwick.ac.uk\n\n\nLinh Tong\nAalto University\nlinh.tong@aalto.fi\n\n\nVolker Deringer\nUniversity of Oxford\nvolker.deringer@chem.ox.ac.uk\n\n\nWanja Schulze\nUniversity of Jena\nwanja.schulze@uni-jena.de\n\n\nNityasagar Jena\nLinköping University\nnityasagar.jena@liu.se\n\n\nRansel Barzaga\nInstituto de Astrofísica de Canarias\n\n\n\nScott Simpson\nSt. Bonaventure University\nssimpson@sbu.edu\n\n\nAlyssa Santos\nSt. Bonaventure University\n\n\n\nAnson Thomas\nIndian Institute of Technology Roorkee\nanson_t@cy.iitr.ac.in\n\n\nM.D. Hashan C. Peiris\nBinghamton University – State University of New York\nmpeiris1@binghamton.edu\n\n\nRichard Dronskowski\nRWTH Aachen University\n\n\n\nDivya Srivastava\nTurku University\ndivya.srivastava@utu.fi\n\n\nPablo Castro Latorre\nUniversity of Barcelona\np.castrola@ub.edu\n\n\nElisa Damiani\nUniversity of Bologna\nelisa.damiani4@unibo.it\n\n\nMadhavi Dalsaniya\nWarsaw University of Technology\nmadhavi.dalsaniya.dokt@pw.edu.pl\n\n\nYiXu Wang\nRWTH Aachen University\nyixu.wang@ac.rwth-aachen.de\n\n\nEdith Simmen\nETH Zurich\nedith.simmen@mat.ethz.ch\n\n\nRafael Nunez\nAalto University\nrafael.nunez@aalto.fi\n\n\nAleksandra Oranskaia\nKAUST\naleksandra.oranskaia@kaust.edu.sa\n\n\nDavid Schnieders\nRWTH Aachen University\ndavid.schnieders@ac.rwth-aachen.de\n\n\nNeeraj Mishra\nBen-Gurion University of the Negev\nneeraj@post.bgu.ac.il\n\n\nMadhavi Dalsaniya\nWarsaw University of Technology\nmadhavi.dalsaniya.dokt@pw.edu.pl\n\n\nRina Ibragimova\nAalto University\nrina.ibragimova@aalto.fi\n\n\nMunavvar Husain\nUniversity of Warsaw\n\n\n\nJanine George\nBAM Berlin\n\n\n\n\nOnline resources\n\nLOBSTER website (for code download\, etc.): http://cohp.de/\nGithub repository: https://github.com/davSchnieders/LOBSTERSchool\nwxDragon fro visualization: Linux version; Windows version\nStep-by-step procedure:\n\nDownload and unpack the LOBSTER code\nAdd the LOBSTER binary to your PATH: export PATH=/lobster_code_root_directory:$PATH\nClone the github repo: git clone https://github.com/davSchnieders/LOBSTERSchool.git\nDownload and unpack wxDragon\nMake the wxDragon binary executable (from within the wxDragon directory): chmod +x wxDragon\nAdd the wxDragon binary to your PATH: export PATH=/wxDragon_code_root_directory:$PATH\n\n\nTo install LobsterPy\, you can just do: pip install lobsterpy (under Ubuntu\, you may also need to upgrade your requests package\, e.g.: pip install requests==2.25.0)\n\nRegistration\nThe registration is now closed. \nLocal organizers\n\nDr. Miguel Caro\, Aalto University (Finland)\nDr. Rina Ibragimova\, Aalto University (Finland)\nDora Javor\, Aalto University (Finland)\n\nSponsors\nIn addition to organization support by OCAMM\, the LOBSTER School 2024 is financially supported by the Psi-K network\, the Aalto University Deparment of Chemistry and Materials Science\, and the Finnish CECAM node.
URL:https://ocamm.fi/event/lobster-school-2024/
LOCATION:Aalto Design Factory\, Puumiehenkuja 5A\, Espoo\, 02150\, Finland
CATEGORIES:School
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2023/08/lobster_logo.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20240311T141500
DTEND;TZID=UTC:20240311T151500
DTSTAMP:20260417T152050
CREATED:20240123T150442Z
LAST-MODIFIED:20240125T082125Z
UID:157-1710166500-1710170100@ocamm.fi
SUMMARY:Seminar by Prof. Richard Dronskowski on the crystal structure of carbonic acid
DESCRIPTION:Save the date! OCAMM presents a special seminar by Prof. Richard Dronskowski from RWTH Aachen\, Germany on the always fascinating (and sometimes controversial!) topic of carbonic acid. This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 11 March 2024 @ 14:15 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to learn something new (or revisit your ideas) about carbonic acid! \nTitle\nThe Crystal Structure of Carbonic Acid – A Stroll between Molecular Chemistry\, Theory\, High Pressure\, Neutron Diffraction\, and Chemical Bonding \nAbstract\nUbiquitous carbonic acid\, H2CO3\, a key molecule in biochemistry\, geochemistry\, and also extraterrestrial chemistry\, is known\, at least in principle\, from various physicochemical studies but is often considered\, even up to the present day\, a somewhat mysterious “non-existing” molecule. In fact\, the molecule has never been directly seen\, the reason being that high pressure is needed to stabilize it\, as easily shown by electronic-structure theory. After an eight-years research study\, the crystal structure of carbonic acid was determined from neutron-diffraction data on a deuterated sample in a specially built hybrid clamped cell using “Russian alloy”. At 1.85 GPa\, D2CO3 crystallizes in the monoclinic space group P21/c with a = 5.392(2)\, b = 6.661(4)\, c = 5.690(1) Å\, β = 92.66(3)°\, Z = 4\, with one symmetry-inequivalent anti-anti shaped D2CO3 molecule forming dimers\, as previously predicted. Quantum chemistry evidences π bonding within the CO3 molecular core\, very strong hydrogen bonding between the molecules\, and a massive influence of the crystal field on all bonds; phonon calculations emphasize the locality of the vibrations\, being rather insensitive to the extended structure. Now that carbonic acid has been firmly established\, this may be important for other fields\, for example CO2 “sequestration” and its the chemical consequences. Likewise\, carbonic acid probably plays a role in our solar system\, say\, on outer gas planets such as Uranus or Neptune and\, also\, on the Jupiter moon Europa. Finally\, many chemistry textbooks must be rewritten because the simplest molecule consisting of water and carbon dioxide actually exists. \nSee also: “The Crystal Structure of Carbonic Acid”. S. Benz\, D. Chen\, A. Möller\, M. Hofmann\, D. Schnieders\, and R. Dronskowski. Inorganics 10\, 132 (2022). \nAbout the speaker\nRichard Dronskowski studied chemistry and physics at the University of Münster in the early 1980s. After having received his diplomas in 1987 and 1989\, he got his Ph.D. in 1990 from the Technical University of Stuttgart and the Max Planck Institute for Solid State Research with the thesis “Condensed Clusters in Oxides and Arsenides of Molybdenum”. Five years later\, he received both habilitation and venia legendi from the University of Dortmund. \nIn his professional career he worked as a visiting scientist at Cornell University and the Max Planck Institute at Stuttgart. Since 1997 he has been with RWTH Aachen University where he holds the Chair of Solid-State and Quantum Chemistry. He is also engaged at the Hoffmann Institute of Advanced Materials in Shenzhen\, China.
URL:https://ocamm.fi/event/seminar-by-prof-richard-dronskowski-on-the-crystal-structure-of-carbonic-acid/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2024/01/dronskowski.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20240311T100000
DTEND;TZID=UTC:20240311T110000
DTSTAMP:20260417T152050
CREATED:20230907T121250Z
LAST-MODIFIED:20240124T131104Z
UID:118-1710151200-1710154800@ocamm.fi
SUMMARY:Seminar by Prof. Janine George on automation and workflows in atomistic simulation
DESCRIPTION:Save the date! OCAMM presents a special seminar by Prof. Janine George on automation and workflows in atomistic simulation. This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 11 March 2024 @ 10:00 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to learn more about how high-throughput calculations of molecules and materials can be made efficient and tractable! \nTitle\nData-Driven Chemical Understanding with Bonding Analysis \nAbstract\nBonds and local atomic environments are crucial descriptors of material properties. They have been used to create design rules and heuristics and as features in machine learning of materials properties [1]. Implementations and algorithms (e.g.\, ChemEnv and LobsterEnv) for identifying local atomic environments based on geometrical characteristics and quantum-chemical bonding analysis are nowadays available [2\,3]. Fully automatic workflows and analysis tools have been developed to use quantum-chemical bonding analysis on a large scale [3\,4]. The lecture will demonstrate how our tools\, that assess local atomic environments and perform automatic bonding analysis\, help to develop new machine learning models and a new intuitive understanding of materials [5\,6]. Furthermore\, the general trend toward automation in density functional-based materials science and some of our recent contributions will be discussed [7–10]. \nReferences \n\nJ. George\, G. Hautier\, Trends Chem. 2021\, 3\, 86–95.\nD. Waroquiers\, J. George\, M. Horton\, S. Schenk\, K. A. Persson\, G.-M. Rignanese\, X. Gonze\, G. Hautier\, Acta Cryst B 2020\, 76\, 683–695.\nJ. George\, G. Petretto\, A. Naik\, M. Esters\, A. J. Jackson\, R. Nelson\, R. Dronskowski\, G.-M. Rignanese\, G. Hautier\, ChemPlusChem 2022\, 87\, e202200123.\n“LobsterPy\,” can be found under https://github.com/JaGeo/LobsterPy\, 2022.\nA. A. Naik\, C. Ertural\, N. Dhamrait\, P. Benner\, J. George\, Sci Data 2023\, 10\, 610.\nK. Ueltzen\, A. Naik\, C. Ertural\, P. Benner\, J. George\, Article in Preparation 2024.\nJ. George\, Trends Chem. 2021\, 3\, 697–699.\nA. Ganose\, et al.\, “atomate2\,” can be found under https://github.com/materialsproject/atomate2\, 2023.\nA. S. Rosen\, M. Gallant\, J. George\, J. Riebesell\, H. Sahasrabuddhe\, J.-X. Shen\, M. Wen\, M. L. Evans\, G. Petretto\, D. Waroquiers\, G.-M. Rignanese\, K. A. Persson\, A. Jain\, A. M. Ganose\, Journal of Open Source Software 2024\, 9\, 5995.\nI. Batatia\, P. Benner\, Y. Chiang\, A. M. Elena\, D. P. Kovács\, J. Riebesell\, X. R. Advincula\, M. Asta\, W. J. Baldwin\, N. Bernstein\, A. Bhowmik\, S. M. Blau\, V. Cărare\, J. P. Darby\, S. De\, F. Della Pia\, V. L. Deringer\, R. Elijošius\, Z. El-Machachi\, E. Fako\, A. C. Ferrari\, A. Genreith-Schriever\, J. George\, R. E. A. Goodall\, C. P. Grey\, S. Han\, W. Handley\, H. H. Heenen\, K. Hermansson\, C. Holm\, J. Jaafar\, S. Hofmann\, K. S. Jakob\, H. Jung\, V. Kapil\, A. D. Kaplan\, N. Karimitari\, N. Kroupa\, J. Kullgren\, M. C. Kuner\, D. Kuryla\, G. Liepuoniute\, J. T. Margraf\, I.-B. Magdău\, A. Michaelides\, J. H. Moore\, A. A. Naik\, S. P. Niblett\, S. W. Norwood\, N. O’Neill\, C. Ortner\, K. A. Persson\, K. Reuter\, A. S. Rosen\, L. L. Schaaf\, C. Schran\, E. Sivonxay\, T. K. Stenczel\, V. Svahn\, C. Sutton\, C. van der Oord\, E. Varga-Umbrich\, T. Vegge\, M. Vondrák\, Y. Wang\, W. C. Witt\, F. Zills\, G. Csányi\, 2023\, DOI 10.48550/arXiv.2401.00096.\n\nAbout the speaker\nJanine George received her Bachelor of Science in Chemistry and Master of Science (summa cum laude) also in Chemistry\, both from RWTH Aachen University\, in 2011 and 2013\, respectively. She then obtained a Doctorate (Dr. rer. nat\, summa cum laude) in Computational Solid-State Chemistry under the supervision of Prof. Richard Dronskowski\, RWTH Aachen University in 2017. During 2018-2021 she held a Post-Doc position in the groups of Prof. Geoffroy Hautier at the Université catholique de Louvain (now at Darthmouth College) and Prof. Gian-Marco Rignanese also at the Université catholique de Louvain. Since 2021 she is Junior Group Leader of the Group “Computational Materials Design” at the Federal Institute for Materials Research and Testing (Department Materials Chemistry) in Berlin and\, since 2023\, she holds a joint appointment as Professor for Materials Informatics between the latter and the FSU Jena (Institute of Condensed Matter Theory and Optics).
URL:https://ocamm.fi/event/seminar-by-dr-janine-george-on-automation-and-workflows-in-atomistic-simulation/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Seminar
ATTACH;FMTTYPE=image/jpeg:https://ocamm.fi/wp-content/uploads/2023/09/janine.jpg
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20240207T141500
DTEND;TZID=UTC:20240207T151500
DTSTAMP:20260417T152050
CREATED:20240131T134025Z
LAST-MODIFIED:20240131T153714Z
UID:169-1707315300-1707318900@ocamm.fi
SUMMARY:Seminar by Tamas Stenczel on machine-learning accelerated ab-initio molecular dynamics
DESCRIPTION:Save the date! OCAMM presents a special seminar by Tamas Stenczel on accelerating ab initio molecular dynamics with on-the-fly machine learning. This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 7 February 2024 @ 14:15 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi to learn more about how you can make molecular dynamics orders of magnitude faster while retaining ab initio accuracy! \nTitle\nML Acceleration for Dynamics in Ab-Initio Modelling \nAbstract\nShowcase of existing methods and ongoing work on accelerating various dynamical simulations in ab-initio codes with modern ML. Replacing the ab-initio energy model where possible with an on-the-fly updated ML (GAP/ACE/MACE) one\, we will visit methods and frameworks making materials science & chemical ML models easy to access for all modelling needs. Next generation methods\, frameworks\, scientific challenges\, and opportunities for using and contributing to efforts in the field will be presented\, starting from recently published advances in the CASTEP code\, going to a general framework currently being implemented in a range of simulation tools. \nAbout the speaker\nTamás K. Stenczel is a researcher at the University of Cambridge\, with ties in academia and in various industrial realms. Amongst heading a research and software team at a family office\, conducting open academic research\, and everyday life\, he is a skiier and biker\, always striving to see and understand more of the world.
URL:https://ocamm.fi/event/seminar-by-tamas-stenczel-on-machine-learning-accelerated-ab-initio-molecular-dynamics/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Seminar
ATTACH;FMTTYPE=image/jpeg:https://ocamm.fi/wp-content/uploads/2024/01/tamas.jpeg
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Helsinki:20231113T140000
DTEND;TZID=Europe/Helsinki:20231113T150000
DTSTAMP:20260417T152050
CREATED:20230907T113618Z
LAST-MODIFIED:20230907T115837Z
UID:110-1699884000-1699887600@ocamm.fi
SUMMARY:Seminar by Prof. Rocío Mercado on artificial intelligence in biomolecular modeling
DESCRIPTION:OCAMM presents a special seminar by Prof. Rocío Mercado from Chalmers University of Technology\, Sweden on “Deep generative models for biomolecular engineering“. This invited seminar will take place at the Department of Chemistry and Materials Science\, Aalto University on 13 November 2023 @ 14:00 in lecture hall A304 (Ke2) at the main building of the School of Chemical Engineering in the Otaniemi campus\, Kemistintie 1\, 02150 Espoo. The seminar is open to all. Please join us in Otaniemi for a great talk on how artificial intelligence and molecular modeling are impacting the fields of biomolecular design and drug discovery. \nTitle\nDeep generative models for biomolecular engineering \nAbstract\nAI is transforming our approach to molecular engineering. Driven by the goal of accelerating drug development\, our aim is to develop AI-driven molecular engineering methods which will enhance our approach to biomolecular discovery\, such as drug discovery\, drug repurposing\, and chemical probe identification. This entails the development of generative and predictive tools that can learn from biochemical data\, such as molecular structures\, chemical reactions\, and biomedical data. While AI can be applied to a range of molecular engineering tasks\, one ideal area is de novo molecular design. De novo design is the concept of designing molecules with desired properties from scratch so as to minimize experimental screening\, and is poised to allow scientists to more efficiently traverse chemical space in search of optimal molecules\, and delegate error-prone decisions to computers via the use of predictive and generative models. In drug development\, de novo design methods can aid medicinal chemists in the design and selection of drug candidates\, with the added advantage that they can learn from datasets of billions of molecules in minutes and be constantly updated with new data. Deep molecular generative models are a particular approach to de novo design which uses deep neural networks to generate new molecules in silico\, and works by proposing atom-by-atom (or fragment-by-fragment) modifications to an initial graph structure to generate compounds predicted to achieve a certain property profile. Such models can be applied to a range of therapeutic modalities. \nIn this talk\, I will discuss the development of deep generative models for various molecular engineering tasks relevant to early-stage drug discovery. These include a model for synthesizability-constrained molecular generation\, a reinforcement learning framework for molecular graph optimization\, and recent applications from our group to the design of large modalities for targeted protein degradation. \nAbout the speaker\nRocío is a tenure-track assistant professor in the Data Science and AI division at Chalmers since January 2023. She heads the AI Laboratory for Biomolecular Engineering (AIBE) in the Department of Computer Science and Engineering. \nPreviously\, she was a postdoctoral associate in the Coley group at MIT\, as well as an industrial postdoc in the Molecular AI team at AstraZeneca. Throughout her postdoctoral career\, she worked on the development of deep generative models for small molecule drug discovery. Before AstraZeneca\, she was a PhD student in Professor Berend Smit’s molecular simulation group at UC Berkeley and EPFL. She received her PhD in Chemistry from UC Berkeley in August 2018\, and her BSc in Chemistry from Caltech in June 2013.
URL:https://ocamm.fi/event/seminar-by-prof-rocio-mercado-on-artificial-intelligence-in-biomolecular-modeling/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:Seminar
ATTACH;FMTTYPE=image/jpeg:https://ocamm.fi/wp-content/uploads/2023/09/rocio-scaled.jpg
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20231106
DTEND;VALUE=DATE:20231111
DTSTAMP:20260417T152050
CREATED:20230817T151020Z
LAST-MODIFIED:20230818T091336Z
UID:92-1699228800-1699660799@ocamm.fi
SUMMARY:Machine Learning Interatomic Potential School for Young & Early Career Researchers
DESCRIPTION:For up-to-date and more complete information\, please visit the official website: https://www.mlip-workshop.xyz/home\n\n\nMLIP 2023 is a CECAM & Psi-k hybrid school aimed at young and early-career researchers who are interested in using machine learning interatomic potentials (MLIP) in their research. The two main goals of this school are:  \n\n\nto give researchers a solid introduction to the basic scientific techniques of designing\, fitting\, and validating MLIPs for chemical/material systems \n\n\nto provide a platform for those interested in using MLIPs to connect with those involved in MLIP development to accelerate the adoption of ML techniques in the wider atomistic simulation community \n\n\nMLIP 2023 is the second edition of the MLIP 2021 workshop\, and will physically take place at Aalto University in Espoo\, Finland\, between 06–10 November 2023. Remote\, online participation is also possible. \nThe school will consist of keynote lectures on different topics of MLIP as well as hands-on tutorials that will allow the participants to apply the explained concepts to relevant toy cases and also their own research. The invited speakers are leading scientists in the field of MLIP\, at various career stages\, who are well–equipped to share their experience with those getting started in the field. \nInvited speakers\n\n\n\n\n\n\n\n\n\n\n\nAlice Allen\, Los Alamos National Laboratory\, USA\nNongnuch Artrith\, Utrecht University\, the Netherlands\nJörg Behler\, Ruhr-Universität Bochum\, Germany\nMichele Ceriotti\, École polytechnique fédérale de Lausanne\, Switzerland\nRose Cersonsky\, University of Winsconsin-Madison\, USA\nCecilia Clementi\, Freie Universität Berlin\, Germany\nZheyong (Bruce) Fan\, Bohai University\, China and Aalto University\, Finland\nGuillaume Fraux\, École polytechnique fédérale de Lausanne\, Switzerland\nAndrea Grisafi\, École Normale Supérieure\, France\nDávid Kovács\, University of Cambridge\, UK\nChris Pickard\, University of Cambridge\, UK\nMartin Uhrin\, Université Grenoble Alpes\, France\nSander Vandenhaute\, Ghent University\, Belgium\nChuck Witt\, University of Cambridge\, UK\nLinfeng Zhang\, AI for Science Institute and DP Technology\, China\n\n\n\n\n\n\n\n\n\n\n\nSchedule\nPlease visit https://www.mlip-workshop.xyz/schedule for an up-to-date schedule. \nRegistration\nPlease see https://www.mlip-workshop.xyz/participate for detailed instructions. However\, applications should still be submitted via the CECAM website (using the “Participate” tab). The registration deadline is 22 September 2023. \nVenue\nAalto University\, Finland. Check https://www.mlip-workshop.xyz/practical-info for more details on practicalities. \nOrganizers\n\nChiheb Ben Mahmoud\, University of Oxford (UK)\nMiguel Caro\, Aalto University (Finland)\nSanggyu Chong\, EPFL (Switzerland)\nFederico Grasselli\, EPFL (Switzerland)\nKevin Kazuki Huguenin-Dumittan\, EPFL (Switzerland)\nVenkat Kapil\, University of Cambridge (UK)\nFelix-Cosmin Mocanu\, École Normale Supérieure (France)\nJigyasa Nigam\, EPFL (Switzerland)\nDavide Tisi\, EPFL (Switzerland)\nMax Veit\, Aalto University (Finland)\n\nSponsors
URL:https://ocamm.fi/event/machine-learning-interatomic-potentials-theory-and-practice/
CATEGORIES:Conference
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2023/08/mlip-workshop-logo-2023.png
ORGANIZER;CN="Max Veit":MAILTO:max.veit@aalto.fi
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