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DTSTART;TZID=UTC:20260416T100000
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CREATED:20260213T124618Z
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SUMMARY:ChemBio Finland: Session Machine Learning in Chemistry
DESCRIPTION:As part of the ChemBio Finland 2026 Exhibition\, held at Messukeskus in Helsinki\, OCAMM and Aalto University professors Kari Laasonen and Miguel Caro are chairing a session on Machine Learning in Chemistry. The sympossium will take place on the second day of the ChemBio Finland event\, 16 April 2026 between 10:00 and 15:35 in room 5 (“Sali 5”). The official website of the event is this\, where you can find more information about the venue and the other parallel sessions. \nRegistration\nThe registration is free of charge. To register as a visitor\, go to the official website or go directly to the registration page. \nProgram\nThe official web site for the program is here. There\, you can also check the other sessions taking place in parallel at the same venue during ChemBio 2026. \nChairs: Kari Laasonen and Miguel Caro \nChairperson 10-12 Kari Laasonen \n\n10:00–10:05 Opening. Kari Laasonen\, Aalto University\n10:05–10:30 Autonomous analysis\, manipulation and reactions in Scanning Probe Microscopy. Nian Wu\, Aalto University\n10:30–10:55 Decoding Surface Adsorption Chemistry with Active Learning. Milica Todorovic\, University of Turku\n10:55–11:20 LUMI-AI: A novel platform for AI4Science. Pekka Manninen\, CSC Tieteen tietotekniikan keskus\n11:20–11:55 ML-trained interaction potential for simulations of graphite nucleation from paramagnetic Fe-C melt. Jaakko Akola\, NTNU\, Trondheim\n12:00–13:00 Lunch break\n\nChairperson 13-14:15 Miguel Caro \n\n13:00–13:25 Advancing Biomolecular Simulations with ML: GROMACS Integration and QM/ML/MM Synergies. Dmitry Morozov\, University of Jyväskylä\n13:25–13:50 Machine Learning in soft matter systems. Mikko Karttunen\, University of Eastern Finland\n13:50–14:15 Machine Learning in drug discovery. Serhii Vakal\, Orion Pharma\n14:15–14:35 small break/coffee break\n\nChairperson 14:35–15:25 N.N. \n\n14:35–15:00 Inferring the atomic-scale structure of complex materials from experimental observables with MAD. Tigany Zarrouk\, Aalto University\n15:00–15:25 ML search for new catalyst structures. Timo Weckman\, University of Jyväskylä\n15:25–15:35 Closing. Miguel Caro\, Aalto University
URL:https://ocamm.fi/event/chembio-finland-session-machine-learning-in-chemistry/
LOCATION:Messukeskus\, Messuaukio 1\, Helsinki\, 00520\, Finland
CATEGORIES:Conference
ORGANIZER;CN="Kari Laasonen":MAILTO:kari.laasonen@aalto.fi
END:VEVENT
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DTSTART;TZID=UTC:20250602T130000
DTEND;TZID=UTC:20250603T120000
DTSTAMP:20260519T083839
CREATED:20250324T094535Z
LAST-MODIFIED:20250609T114232Z
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SUMMARY:Computational Chemistry Days 2025
DESCRIPTION:The Computational Chemistry Days is the main annual event of the computational chemists and materials scientists of Finland. The event has a well-established tradition and serves the purpose of bringing the national community together. Its role to keep researchers of different chemistry (and related) departments in Finnish universities in contact with one another cannot be overstated. This event showcases current trends in computational chemistry research\, enables kickstarting of collaborative efforts and allows emerging researchers to advertise their work to the national community. Topics vary widely and cover the thematic areas of computational chemistry rather comprehensively\, except for perhaps continuum modeling: organic and inorganic materials chemistry\, molecular modeling\, electrochemistry and electrocatalysis\, soft- and bio-materials modeling\, polymers\, etc. Methodologically\, atomistic modeling is usually best represented\, density functional theory being the most popular technique\, followed by force field simulations and\, more recently\, machine learning potentials. Coarse-grained models are also usually represented. Sampling techniques include molecular dynamics\, Monte Carlo\, enhanced sampling\, structure search algorithms\, transition-state theory\, etc. \nIn 2025\, the Department of Chemistry and Materials Science at Aalto University takes the baton from University of Jyväskylä\, which organized the 2024 edition\, and organizes the event jointly by the four computational groups that operate at the department. We will continue the tradition of giving the stage to researchers at all career levels. The event is informal and short\, although relatively large in size\, since it caters to (and aspires to gather) the whole Finnish community. Since this year we are back to the metro area\, and having a large local community present\, we estimate a particularly high attendance from across Finland. The event has short sessions and many breaks\, to foster networking. \nGroup picture at the CCD 2025.\nInvited speakers\n\nProf Fernanda Duarte\, University of Oxford (UK) \n\n\nProf Karoliina Honkala\, University of Jyväskylä \n\n\nProf Matti Javanainen\, Tampere University \n\n\nDr Konstantinos Konstantinou\, University of Turku \n\n\nDr Petra Vasko\, University of Helsinki \n\n\nDr Rasmus Kronberg\, CSC – IT Center for Science \n\nProgram\nDownload a PDF copy of the program. \nThe program starts on Monday 2 June 2025 after lunch (13:00) and ends on Tuesday 3 June before lunch (12:20). The whole event takes place at the Aalto University School of Chemical Engineering main building\, Kemistintie 1\, Espoo. The lecture hall A305 (Ke1) will hold all the oral presentations while the poster session and coffee breaks will take place just outside the lecture hall. The idea is to allow for train travel in the morning from the main Finnish cities to minimize the financial cost to participants of attending the conference (only one overnight hotel stay). \n\n\n\nMonday 2 June\nTuesday 3 June\n\n\n13:00 – 13:10\nWelcome speech by organizers\n9:00 – 9:40\nInvited: Fernanda Duarte (U. Oxford) – “Beyond static DFT: Modelling Chemical Reactions in Solution with MLIPs”\n\n\n13:10 – 13:40\nInvited: Matti Javanainen (U. Tampere) – “Molecular insights into the Sec61/TRAP translocon functions”\n9:40 – 10:10\nInvited: Konstantinos Konstatinou (U. Turku) – “Athermal bond-breaking pathways in amorphous phase-change memory materials”\n\n\n13:40 – 14:00\nContributed: Samuli Ollila (VTT) – “Towards a Quality-Evaluated Simulation Databank for Intrinsically Disordered Proteins”\n10:10 – 10:30\nContributed: Minttu Maria Karppinen (U. Jyväskylä) – “Probing lignin adsorption sites on pristine\, defective\, and doped MoS2 surfaces” Tigany Zarrouk (Aalto U.) – “Molecular Augmented Dynamics: Experimentally consistent atomic structures by design”\n\n\n14:00 – 14:20\nContributed: Arun Kumar Kanakati (U. Jyväskylä) – “Simulating Nuclear Quantum Effects in Electronic Strong Coupling”\n10:30 – 11:00\nCoffee break\n\n\n14:20 – 14:50\nCoffee break\n11:00 – 11:30\nInvited: Karoliina Honkala (U. Jyväskylä) – “Advanced DFT calculations for modelling electrocatalytic systems at constant potential”\n\n\n14:50 – 15:20\nInvited: Petra Vasko (U. Helsinki) – “On the Mechanisms of Transition Metal-Free Transformations”\n11:30 – 11:50\nContributed: Timo Weckman (U. Jyväskylä) –\n“Comparative study of metal porphyrins for CO2 reduction and cation effect”\n\n\n15:20 – 15:40\nContributed: Akseli Mansikkamäki (U. Oulu) – “Magnetic Properties and Unconventional Bonding in Organometallic Complexes of Lanthanides and Actinides”\n11:50 – 12:10\nContributed: Saara Sippola (U. Turku) – “Active Learning Structure Search Study of 17-Beta-Estradiol Adsorption on Graphene”\n\n\n15:40 – 16:00\nContributed: Kim Eklund (Aalto U.) – “Pyroelectric properties of ordered Pb[Zr0.5Ti0.5]O3“\n12:10 – 12:20\nClosing remarks and farewell\n\n\n16:00 – 16:20\nBreak\n\n\n\n\n16:20 – 16:50\nInvited: Rasmus Kronberg (CSC) – “Roihu supercomputer and other updates from CSC”\n\n\n\n\n16:50 – 17:10\nContributed: Mandira Das (U. Turku) – “Decoding Aerosol Surface Chemistry: Insights from XPS Spectra via DFT and Machine Learning”\n\n\n\n\n17:10 – 17:30\nContributed: Lauri Franzon (U. Helsinki) – “Discovering the elusive mechanism of accretion product formation from RO2 + RO2“\n\n\n\n\n17:30 – 19:00\nPoster session (snacks and refreshments served)\n\n\n\n\n\nPosters\n\n\n\n#\nDetails\n\n\n1\nDániel Nagy (U. Oulu) – “Single Molecular Magnets as Quantum Processors”\n\n\n2\nQian Wang (U. Helsinki) – “Changing aromatic properties through stacking”\n\n\n3\nHugo Åström (U. Helsinki) – “Atomic Confinement Potentials”\n\n\n4\nAtte Sillanpää (CSC) – “BioExcel-3 CoE supports the biomolecular simulation community on using HPC”\n\n\n5\nEfstathia Mantzari (Aalto U.) – “Computational studies on the conformational landscape of mussel and barnacle adhesive proteins”\n\n\n6\nArtem Glova (Aalto U.) – “Representation learning for glass transition detection in polymers using simulations”\n\n\n7\nTiia Jacklin (U. Oulu) – “Quantum-mechanical treatment of thermal effects on NMR of buckminsterfullerene: negative thermal expansion\, chemical shift and isotope shifts”\n\n\n8\nVivek Sharma (U. Helsinki) – “A histidine molecular switch in the proton pump of respiratory complex I”\n\n\n9\nFabio Priante (Aalto U.) – “Metadynamics Exploration of Fibronectin 10FNIII Unfolding Pathways”\n\n\n10\nFelix Eurasto (U. Helsinki) – “Machine Learning analysis of GPCR structural data reveals activity classes”\n\n\n11\nOssi Laurila (U. Oulu) – “Path integral molecular dynamics with machine learning models for quantum effects of C60“\n\n\n12\nIzabella Leszczyńska (Jerzy Haber Institute) – “Phase separation process in ternary polyelectrolyte mixtures”\n\n\n13\nLuukas Nikkanen (U. Helsinki) – “NEO calculations need uncontracted electronic basis set for quantum protons”\n\n\n14\nAmiel Abettan (U. Helsinki) – “Structural dynamics of mitochondrial supercomplexes”\n\n\n15\nRichard Jana (Aalto U.) – “Carbon nano tube growth on Fe nano particles”\n\n\n16\nKaveh Farshadfar (Aalto U.) – “Mechanistic Evaluation of the Gold-Catalyzed Heck-Like Reaction: Allylic Deprotonation as a Key Step”\n\n\n17\nYanzhou Wang (Aalto U.) – “Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics”\n\n\n18\nWilin Julian Sari (U. Helsinki) – “Hydration Mechanisms of Ternary Complex Formation of Dimethyl Sulfide by Hydroxyl Radical via Hydrogen”\n\n\n19\nGabriel Debais (Aalto U.) – “A model for predicting polyelectrolyte self-assembly in solution: effects of pH\, salt concentration\, and mixing ratio”\n\n\n20\nTirthonkor Saikia (U. Helsinki) – “Multiwavelet-based density functional calculations with MRChem and LibXC”\n\n\n21\nMilan Kunnatholy Babu (U. Helsinki) – “NEO-DFT Study of Proton Transfer in DNA Base Pairs”\n\n\n22\nGabriela Wojtan (Jerzy Haber Institute) – “De novo design and molecular dynamics investigation of peptides with inducible β-hairpin conformation inspired by natural structural proteins”\n\n\n23\nAino Nyman (U. Helsinki) – “Structural analysis of mGluR reveals underlying activation mechanism”\n\n\n24\nMax Philipp Holl (Aalto U.) – “Modeling active patterns in electroferrofluids”\n\n\n25\nRinat Nasibullin (U. Helsinki) – “Predicting Intersystem Crossing Rate Constants of Alkoxy-Radical Pairs with Structure-Based Descriptors and Machine Learning”\n\n\n26\nAmir Mahdian (Aalto U.) – “Machine Learning Insights into the Influence of Substituents on Diels-Alder Reaction Kinetics”\n\n\n27\nEmna Cherni (U. Oulu) – “Quantum chemical analysis of electronic properties and structural stability of ansa-aminoborane derivatives”\n\n\n28\nPiotr Sobiecki (U. Oulu) – “Theoretical Study of f-block Single-Molecule Magnets”\n\n\n29\nOuail Zakary (U. Oulu) – “Local E(3)-Equivariant Neural Network Force Field for Modeling Host-Guest Interactions in Xenon-Based Porous Organic Cages”\n\n\n30\nDmitry Tolmachev (Aalto U.) – “Molecular mechanism of solvent dependency of polyelectrolyte complexes glass transition”\n\n\n31\nOndrej Krejci (U. Turku) – “Innovative Approaches to Semiconductor Surface Oxidation Studies Using Active Learning and MLIP”\n\n\n32\nIda Karppinen (U. Helsinki) – “The impact of unimolecular reactions on acyl peroxy radical initiated isoprene oxidation”\n\n\n33\nBhumi Arunkumar Baraiya (U. Jyväskylä) – “Elucidating the Role of Lewis Acid-Base Sites in Aldol Condensation over m-ZrO2(-212) surface”\n\n\n34\nImon Mandal (H.U. Jerusalem) – “Mechanisms of Atmospheric Reactions at Water Surfaces: Determined by Ab Initio Molecular Dynamics”\n\n\n35\nMaria Dimitrova (U. Helsinki) – “Magnetically induced nuclear currents in the torsional conformers of toluene”\n\n\n36\nMario Mäkinen (Aalto U.) – “The Growth Reaction Pathways of Zincone ALD/MLD Hybrid Thin Films: a DFT Study”\n\n\n37\nKourosh Hasheminejad (Aalto U.) – “Exploring odd-even effects in self-assembled monolayers via molecular dynamics”\n\n\n38\nSakshi Jha (Tampere U.) – “NO and NO2 reactions with oxygenated peroxy radicals lead to indistinguishable product compositions: Computational insights from cyclohexene oxidation in presence of NOx“\n\n\n39\nLuka SImsive (U. Helsinki) – “Proton transfer through the E channel of respiratory complex I probed by hybrid QM/MM MD simulations”\n\n\n\nVenue\nThe Computational Chemistry Days 2025 will take place in the main campus of Aalto University\, in the Helsinki metropolitan area. The conference venue is lecture hall 305 (Ke1) in the main building of the School of Chemical Engineering\, 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 or train station). \nRegistration\nThe Computational Chemistry Days 2025 is open to all participants within the Finnish computational chemistry community and related fields. The event is free of charge thanks to the support from Aalto University’s Department of Chemistry and Materials Science and the CECAM-FI node. You can register to attend the event until 16 May 2025. To submit an abstract for a poster or oral presentation\, the deadline is 30 April 2025. All the presentations are in English. To register for the event\, please follow this link. Please note that the event has no registration fees but you or your institution needs to cover your travel expenses. \nOrganizers\nThe Computational Chemistry Days 2025 is jointly organized by the four computational chemistry groups at the Department of Chemistry and Materials Science of Aalto University\, led by Dr Miguel Caro (Data-driven Atomistic Simulation\, chair)\, Prof Antti Karttunen (Inorganic Materials Modelling)\, Prof Kari Laasonen (Computational Chemistry) and Prof Maria Sammalkopi (Soft Materials Modelling). \nSponsors\nThe Computational Chemistry Days 2025 are possible\, free of charge\, thanks to the generous support from Aalto University’s Department of Chemistry and Materials Science and the CECAM-FI node.
URL:https://ocamm.fi/event/computational-chemistry-days-2025/
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/2025/03/banner.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=Europe/Moscow:20240617T140000
DTEND;TZID=Europe/Moscow:20240620T170000
DTSTAMP:20260519T083839
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;VALUE=DATE:20231106
DTEND;VALUE=DATE:20231111
DTSTAMP:20260519T083839
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
END:VEVENT
END:VCALENDAR