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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
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SUMMARY:COST NanoSpace - AI in Astrochemistry Training School 2025
DESCRIPTION:Training School Materials \nMotivation and overview\nArtificial intelligence (AI) and machine learning (ML) have suddenly emerged as game-changing tools across diverse scientific disciplines. This includes astronomy -including observational astronomy\, laboratory astrophysics and astrobiology- and chemistry -where machine learning interatomic potentials are already solidly established tools for atomistic modeling of materials and molecules. At the intersection between chemistry and astronomy\, astrochemistry is posed to similarly benefit from the opportunities for accelerated scientific discovery enabled by AI. The COST NanoSpace AI in Astrochemistry Training School 2025 aims to furnish our community with the necessary background to get started to utilize these tools\, by bringing together world-renowned experts to Aalto University in Southern Finland. The School will provide COST NanoSpace action participants and young researchers with specialized knowledge and address the urgent need for training on AI tools in astrochemistry. \nProgram\nThe School will provide a starting point for astrochemistry researchers interested in adopting AI tools for their research. We will cover the basics as well as showcase various examples of how AI has been successfully used to tackle research problems in chemistry and astrochemistry. \n\n\n\n\n\nTuesday 5 August\nWednesday 6 August\nThursday 7 August\nFriday 8 August\n\n\nTime\nTopic\nTrainer\nTopic\nTrainer\nTopic\nTrainer\nTopic\nTrainer\n\n\n9:00\nRegistration\nGaussian Processes and Regressors\nMads-Peter V. Christiansen\nML for Radio Interferometry\nRyan Loomis\n\n\n\n\n9:30\nInterpretable ML Techniques for Astrochemistry\nJohannes Heyl\n\n\n10:00\nNanoSpace and AI in Astrochemistry TS Overview\nAníbal García-Hernández &\nEdward Goldwyn\n\n\n10:30\nCoffee break\nCoffee break\nCoffee break\nCoffee break\n\n\n11:00\nFundamentals of ML\nMiguel Caro\nML for Interatomic Potentials\nRina Ibragimova\nML Binding Energies of Astrochemical Molecules\nJohannes Heyl\nExercise Session: ML for Interatomic Potentials\nRina Ibragimova\n\n\n11:30\n\n\n12:00\n\n\n12:30\nLunch\nLunch\nLunch\nLunch\n\n\n13:00\n\n\n13:30\n\n\n14:00\nBasics of Neural Networks\nXabier Pérez Couto\nExercise Session: Bayesian Optimization with\nGaussian Processes\nMads-Peter V.\nChristiansen\nNeural Networks for Astrochemistry\nLorenzo Branca\nIntelligent Crystal and Molecular Structure Search Algorithms\nIsabelle Braems\n\n\n14:30\n\n\n15:00\nExercise Session: Neural Networks I\nXabier Pérez Couto\nExercise Session: ML in Astrochemistry I\nLorenzo Branca\n\n\n15:30\nTea break\nTea break\nExercise Session: ML in Astrochemistry II\nLorenzo Branca\nTea break\n\n\n16:00\nExercise Session: Neural Networks II\nXabier Pérez Couto\nAtomistic Modelling for Radiation\nDamage in Space\nAndrea Sand\nTea break\nExercise Session (continuation)\nMads-Peter V.\nChristiansen\n\n\n16:30\nPoster pitches\nExcursion to Suomenlinna\nConclussions & goodbye\n\n\n17:00\nML for Chemical Intuition\nBrett McGuire\n\n\n\n17:30\n\n\n18:00\n\n\n18:30\n\n\n\n\n19:00\nDinner in Suomenlinna (paid by participants; participation optional)\n\n\n\n\nImportant dates\n\n8 April 2025 – First Announcement\n8 April 2025 – Registration starts\n30 May 2025 – Registration deadline\n15 June 2025 – Announcement of the final (and backup) lists of registered participants as well as those eligible for COST financial support\n5-8 August 2025 – NanoSpace AI in Astrochemistry Training School at Aalto University’s School of Chemical Engineering’s main building\n\nTrainers and Organizing Committee\nThe School is organized by COST NanoSpace in collaboration with Aalto University: \n\nD. Aníbal García Hernández\, COST NanoSpace Action Chair (IAC\, Spain)\nBrett A. McGuire\, COST NanoSpace member (MIT\, USA)\nMiguel A. Caro\, local organizer & COST NanoSpace member (Aalto\, Finland)\nRina Ibragimova\, local organizer & COST NanoSpace member (Aalto\, Finland)\nDora Javor\, local organizer (Aalto\, Finland)\n\nFor questions pertaining to the local matters of the School\, please get in touch with Miguel Caro (miguel.caro@aalto.fi). \nTrainers and topics\nThe program will include sessions on the following topics as well as series of practical exercises: \n\nFundamentals of ML – Miguel Caro\, Aalto Univ.\, Finland\nBasics of Neural Networks – Xabier Pérez Couto\, A Coruña Univ.\, Spain\nGaussian Processes and Regressors – Mads-Peter V. Christiansen\, Aarhus\nUniv.\, Denmark\nIntelligent Molecular Structure Search Algorithms – Isabelle Braems\,\nIMN-CNRS\, France\nML for Chemical Intuition – Brett McGuire\, MIT\, USA\nML for Radio Interferometry – Ryan Loomis\, NRAO\, USA\nML Binding Energies of Astrochemically Molecules and/or Interpretable ML Techniques for Astrochemistry – Johannes Heyl\, UCL\, UK\nNeural Networks for Astrochem – Lorenzo Branca\, Heidelberg Univ.\,\nGermany\nML for Protoplanetary Disk Chemistry and/or ML for Star Formation\nChemistry – (to be confirmed)\nML for Interatomic Potentials – Rina Ibragimova\, Aalto Univ.\, Finland\nML for Radiation Damage in Space – Andrea Sand\, Aalto Univ.\, Finland\n\nTrainees\nThis is a list of the participants (in addition to the organizers and trainers) who will take part in the School. \n\n\n\nName\nInstitution\n\n\nAlexia Anguera González\nInstitute of Spaces Sciences\, University of Barcelona\n\n\nRansel Barzaga Guzman\nIUDEA\, La Laguna University\n\n\nChiara Beldì\nUniversity of Edinburgh\n\n\nLise Boitard-Crépeau\nIPAG\, UGA\n\n\nMaren Brauner\nInstituto de Astrofísica de Canarias\, IAC\n\n\nJakub Bulička\nFaculty of Mathematics and Physics\, Charles University\n\n\nTadeus Carl\nChalmers University of Technology\n\n\nLorenzo Maria Casazza\nUniversity of Naples Federico II\n\n\nAyşe Ceylin Çelebi\nUniversity of Naples Federico II\n\n\nLouey Charradi\nHigher National Engineering School of Tunis\n\n\nGaëtan Clément\nInstitut des sciences moléculaires d’Orsay\, ISMO\n\n\nLorenzo Demaria\nOpen University\n\n\nPooja Devi\nCharles University\, FZU\n\n\nJosé Jairo Díaz Luis\nObservatorio Astronómico Nacional\, OAN-IGN\n\n\nElavenil Ganesan\nInstitute of physical chemistry polish academy of sciences\n\n\nGabriella Di Genova\nUniversity of Perugia\n\n\nRossella Di Giovanni\nScuola Superiore Meridionale\, Scuola Normale Superiore\n\n\nAmélie Godard Palluet\nCentro de Astrobiología\, CAB\n\n\nRoya Hamedani Golshan\nUniversity of Cologne\n\n\nYoussef Guermassi\nFaculty of sciences of Bizerte\n\n\nAlžběta Horynová\nInstitute of Physics of the Czech Academy of Sciences\n\n\nLukas Hrubcik\nUniversity of Chemistry and Technology Prague\n\n\nTeresa Huertas Roldán\nInstituto de Astrofísica de Canarias\, IAC\n\n\nMunavvar Husain\nUniversity of Warsaw\n\n\nGabriel Jaimes Illanes\nCentro de Astrobiología\, CAB\n\n\nStanka Jerosimic\nUniversity of Belgrade\, Faculty of Physical Chemistry\n\n\nDeniz Kacan\nPurdue University\n\n\nAlexandros Kyriazis\nUniversitat Autònoma de Barcelona\n\n\nRosell Martín\nUniversity of Extremadura\n\n\nSergio Mato Domínguez\nUniversity of Valladolid\n\n\nAndrés Megías\nCentro de Astrobiología\, CAB\n\n\nEnrico Di Micco\nUniversity of Naples Federico II\n\n\nMilan Milovanovic\nFaculty of Physical Chemistry\, University of Belgrade\n\n\nAlene Seyoum Mitiku\nEthiopian Space Science and Geospatial Institute\, SSGI\n\n\nVeronika Mitrokhina\nTartu Observatory\, University of Tartu\n\n\nDanial Mohammadi\nKU Leuven\, Stockholm University\n\n\nTanish Nandre\nUniversity of Bonn\n\n\nDevismita Panda\nLaboratoire d’Astrophysique de Bordeaux\, University of Bordeaux\n\n\nTheodore Pellegrin\nMax Planck Institute for Extraterrestrial Physics\n\n\nSergey Pyrlin\nCICECO – Aveiro Institute for Materials\, University of Aveiro\n\n\nW. M. C. Sameera\nChalmers University of Technology\n\n\nBethmini Senevirathne\nUniversity of Gothenburg\n\n\nMilan Sil\nInstitut de Planétologie et d’Astrophysique de Grenoble\n\n\nJelena Lubura Stošić\nFaculty of Technology\, University of Novi Sad\n\n\nMaxime Tanious\nIPAG\, IRAM\n\n\nDimitar Trifonov\nInstitute of Electronics\, Bulgarian Academy of Sciences\n\n\nMeenu Upadhyay\nUniversity of Basel\n\n\nLuis Velilla-Prieto\nCSIC – Institute of Fundamental Physics\n\n\nVojtech Vozda\nInstitute of Physics\, Czech Academy of Sciences\n\n\nOerd Xhemollari\nUniversity of Cologne\n\n\nJaime Yepes de Paz\nComplutense University of Madrid\n\n\n\nVenue\, transportation & accommodation\nVenue\n \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. \nGetting there & around\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). \nAccommodation\nAalto University is located on the Otaniemi campus. Otaniemi is a district of the city of Espoo\, located within the Helsinki metropolitan area. There are various on-campus accommodation options in Otaniemi\, for instance the Radisson Blu Espoo hotel. Since the Otanimi campus is connected to Helsinki by metro\, and the commuting time is ~15 minutes from Helsinki city center\, it is entirely possible to stay in Helsinki and commute every day to the School. This opens the door to a wider variety of accommodation options in terms of quality and price. Two options for on-campus accommodation are: \n\nRadisson Blu Espoo (from ~100 EUR/night)\nHeymo 1 by Sokos (from ~85 EUR/night)\n\nFor accommodation options in Helsinki\, popular aggregators like Booking.com offer a “map-view” of the city and their user ratings are usually a good indicator of quality and value. If you opt for booking accommodation in Helsinki city center and commuting every day to the Aalto campus\, we recommend that you reserve a hotel within walking distance of a metro station for convenience\, e.g.\, stations “Ruoholahti”\, “Kamppi”\, “Central Railway Station”\, etc. \nRegistration\nThe School will be in person with attendance limited to 50-55 trainees and with priority given to PhD students and young researchers\, who are strongly encouraged to participate. There is no registration fee and the NanoSpace COST Action will provide financial support (i.e.\, reimbursement after the event\, covering full or partial travel\, accomodation\, and subsistence costs)* for a significant number of participants (at least ~20-25)\, with high priority to those with a primary affiliation in an institution located in an Inclusiveness Target Country (ITC)/Near Neighbour Country (NNC) participating in the Action**. \nThe information requested in the registration form below will be used to select the final list of registered participants as well as those eligible for financial support\, which will be notified in advance of the Training School (i.e.\, by mid-June 2025). The attendees are expected to arrange their own travel and accommodation ( see Venue and Accomodation above for more information ). \nTo apply to take part in the School\, please go to the registration website (deadline 30 May 2025): https://link.webropolsurveys.com/EP/88F312F3CB3ED0FF \n*The applicants eligible for financial support (i.e.\, reimbursement after the event) are requested to consult the COST Annotated Rules for information about COST rules and procedures for Training Schools. The financial support does not necessarily cover all expenses related to participating in the Training School and they are contributions to the overall travel\, accommodation and meal expenses of the trainee. \n**Please consult the specific ITC and NNC countries and any COST special measures taken regarding the participation of researchers/innovators from some countries in the Annex I of Level A Country and Organisations. \nAbout & contact\nThe AI in Astrochemistry Training School 2025 is part of the official activities of the COST Action NanoSpace\, chaired by D. Aníbal García Hernández (IAC\, Spain) and supported by COST (European Cooperation in Science and Technology). The main aim and objective of the COST Action NanoSpace (“Carbon molecular nanostructures in space”; CA21126) is to advance the fundamental understanding of the physics and chemistry of cosmic carbon nanomaterials (nanocarbons; nC) and their relevance in non-terrestrial environments by promoting the interdisciplinary combination of state-of-the-art astronomical\, laboratory\, and theoretical studies\, among others. The main Action scientific challenges are attacked via an interdisciplinary approach\, combining the expertise from a wide range of disciplines like observational astronomy\, laboratory astrophysics\, astrobiology\, theoretical chemistry\, synthetic chemistry\, molecular reaction dynamics\, material science\, spectroscopy\, graph theory\, and data science (AI\, big data). Researchers and innovators from all these fields are thus welcome to participate in the Action as Working Group members\, applying here. Read more about NanoSpace. \nAs part of the core mission of COST NanoSpace\, many events and activitites are organized every year in the framework of the Action\, including Training Schools that provide high-level education on research topics and methods relevant to the objectives of the project. Events are organized by COST NanoSpace in collaboration with a local organizer. The AI in Astrochemistry Training School 2025 is hosted by the Aalto University Department of Chemistry and Materials Science. For more information about COST NanoSpace and the School\, please contact the Action Chair (agarcia@iac.es); for practical matters about the school and Aalto University\, please contact Miguel Caro (miguel.caro@aalto.fi). \nSponsors\nThe AI in Astrochemistry Training School 2025 is made possible thanks to the support by COST (European Cooperation in Science & Technology). COST is a funding agency for research and innovation networks. COST Actions help connect research initiatives across Europe and enable scientists to grow their ideas by sharing them with their peers. This boosts their research\, career and innovation. \nLocal support by the Department of Chemistry and Materials Science of Aalto University is also gratefully acknowledged. \n \n \n \n \nToday 08-08-2025 you use ruffle!
URL:https://ocamm.fi/event/cost-nanospace-ai-in-astrochemistry-training-school-2025/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:School
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2025/03/astrochemistry_ai_logo.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20260323T090000
DTEND;TZID=UTC:20260324T170000
DTSTAMP:20260420T062714
CREATED:20251127T122359Z
LAST-MODIFIED:20260401T132322Z
UID:435-1774256400-1774371600@ocamm.fi
SUMMARY:TurboGAP School 2026
DESCRIPTION:Motivation and overview\nThe field of atomistic ML has exploded in recent years. These models allow us to tackle materials modeling problems that were completely out of reach just a few years ago. Although most of the developments in this field have gravitated around ML interatomic potentials (MLPs)\, other properties which are a function of atomic coordinates\, like core-electron binding energies\, local electronic density of states\, and so on\, have also benefited from these developments. The software ecosystem has flourished in parallel with the methodological advancements. Unlike for DFT\, where a few codes dominate\, the MLP scene is fragmented due to the relative ease of producing functional code. While this might seem to be problematic\, in practice it has helped drive many methodological advancements because the barrier to implementation of new features and experimental ideas is comparatively low and many more groups can participate. \nThe TurboGAP code (turbogap.fi) is developed at Aalto University by the Caro group\, with support from CSC and participation of other local groups for specific features. The development of the code was initially motivated by the need for speeding up calculations based on GAP MLPs\, but has since branched out; beyond-state-of-the-art methodologies in van der Waals corrections [PRB 111\, 054103 (2025)] or inverse structure prediction [JACS 146\, 14645 (2024); arXiv:2508.17132] have been developed and implemented within the TurboGAP development efforts. The code has full MPI support and a development branch\, to be merged soon\, has full MPI+GPU support. TurboGAP is\, to our knowledge\, the only MLP engine whose development is currently led by a Finnish institution. The purpose of this School is to gather the local community from Finnish higher-education and research institutions interested in MLP modeling of molecules and materials and introduce the general MLP methodology as well as the TurboGAP code specifically. The hope is that this will serve to both train local junior scientists in these new techniques and expand the TurboGAP user base\, potentially also leading to new collaborations in development and applications. In addition\, the School is keen to accept international attendees whose presence might contribute to these goals. \nParticipating in the School\nThe number of participants is limited to 20. Interested candidates can apply until 21 December 2025 at midnight (Finnish time) by following the link to the application form. The application form is very short\, we only collect contact and institutional information as well as a brief motivation statement to participate. A maximum of 20 applicants will be invited by 31 December 2025 to participate and will have until 18 January 2026 to register. The registration is free of cost thanks to the financial support of CECAM-FI. If more than 20 applications are received\, the selection of participants will be done by considering the motivation statement and trying to balance the participation from institutions across Finland and some representation from international institutions. \nProgram\nAll the lectures take place in room D311 (Ke 5) of the main building of the School of Chemical Engineering\, Aalto University\, Kemistintie 1\, 02150 Espoo. The classroom is located on floor 3\, one flight of stairs up from the buiding’s main entrance. The coffee and lunch breaks take place in an adjacent lobby. \nAll the hands-on sessions will be run within a JupyterLab virtual environment\, Noppe\, provided by CSC\, the Finnish supercomputing center. The TurboGAP School’s lecturers have set up all the hands-on tutorials and you do not have to do any preparations to run the examples: just bring your own laptop\, a web browser is enough. Instructions for using Noppe will be given to you during Session 2 of the School. \n\n\n\n\n\n\n\nMonday 23 March\n\n\nTuesday 24 March\n\n\n\n\n9:00-10:30\n\n\nSession 1: Introduction to MLIPs and GAP (Miguel Caro)\n\n\nSession 5: Radiation damage simulations (Ali Hamedani)\n\n\n\n\n10:30-11:00\n\n\nCoffee break\n\n\nCoffee break\n\n\n\n\n11:00-12:30\n\n\nSession 2: Overview of the TurboGAP code\, virtual environment for the hands-on session and basic example simulation (Miguel Caro & Tigany Zarrouk)\n\n\nSession 6: Van der Waals corrections and their integration with MLIP (Heikki Muhli)\n\n\n\n\n12:30-13:30\n\n\nLunch (catered)\n\n\nLunch (catered)\n\n\n\n\n13:30-15:00\n\n\nSession 3: Database curation and model training (Rina Ibragimova)\n\n\nSession 7: Experimental observable prediction and reverse structure optimization: Molecular augmented dynamics (Tigany Zarrouk)\n\n\n\n\n15:00-15:30\n\n\nBreak (smoothies)\n\n\nBreak (smoothies)\n\n\n\n\n15:30-17:00\n\n\nSession 4: Analysis and visualization of simulation results (Patricia Hernández-León)\n\n\nSession 8: Grand canonical Monte Carlo simulations for variable-particle-number simulation (Alexis Front)\n\n\n\n\n17:00-20:00\n\n\nSocial gathering at Masis Brewery (with pizzas\, including vegan and vegetarian options)\n\n\n\n\n\nThe lecturers will be the TurboGAP development team\, members of the Caro group\, and collaborators: \n\nProf. Miguel Caro (TurboGAP team PI)\nDr. Tigany Zarrouk (TurboGAP lead developer)\nDr. Rina Ibragimova\nDr. Heikki Muhli\nPatricia Hernández-León\nDr. Alexis Front\nDr. Ali Hamedani\n\nParticipants\nTrainees\n\n\n\nName\nInstitution\nEmail\n\n\nBiswarup Biswas\nUniversity of Turku\nbiswarup.biswas@utu.fi\n\n\nXiaoya Chang\nAalto University\nxiaoya.chang@aalto.fi\n\n\nFarshad Esmaeilian\nUniversity of Eastern Finland\nfarshad.esmaeilian@uef.fi\n\n\nLeonardo Andres Espinosa Leal\nVTT – Technical Research Center of Finland\n\n\n\nArtem Glova\nAalto University\nartem.glova@aalto.fi\n\n\nAapo Haavisto\nAalto University\naapo.2.haavisto@aalto.fi\n\n\nAdam Harmat\nAalto University\nadam.harmat@aalto.fi\n\n\nHanan Ibrahim\nUniversity of Jyväskylä\nhanan.h.ibrahim@jyu.fi\n\n\nRasmus Ikonen\nUniversity of Jyväskylä\nrasmus.l.o.ikonen@jyu.fi\n\n\nAatif Imran\nUniversity of Turku\naatif.a.imran@utu.fi\n\n\nJyri Kimari\nUniversity of Helsinki\n\n\n\nKonstantinos Konstantinou\nUniversity of Turku\nkonstantinos.konstantinou@utu.fi\n\n\nTiago Lopes\nUniversity of Helsinki\ntiago.lopes@helsinki.fi\n\n\nSanni Määttänen\nAalto University\nsanni.maattanen@aalto.fi\n\n\nMario Mäkinen\nAalto University\nmario.makinen@aalto.fi\n\n\nGianmarco Midena\nAalto University\ngianmarco.midena@aalto.fi\n\n\nAneta Niklas\nUniversity of Oxford\naneta.niklas@chem.ox.ac.uk\n\n\nFatemeh Safari\nUniversity of Turku\nfatemeh.f.safari@utu.fi\n\n\nNasrullah Sarker\nUniversity of Eastern Finland\nnasarker@uef.fi\n\n\nTimo Weckman\nUniversity of Jyväskylä\n\n\n\nLitong Wu\nUniversity of Oxford\nlitong.wu@jesus.ox.ac.uk\n\n\nYongchao Wu\nAalto University\nyongchao.wu@aalto.fi\n\n\n\nDAS group members\n\n\n\nName\nInstitution\nEmail\n\n\nReece Brooking\nAalto University\nreece.brooking@aalto.fi\n\n\nYuto Iwasaki\nFujitsu Ltd.\next-yuto.iwasaki@aalto.fi\n\n\nOndrej Krejci\nAalto University\nondrej.krejci@aalto.fi\n\n\nSampsa Mäenpää\nAalto University\nsampsa.maenpaa@aalto.fi\n\n\nVeera Mäkimartti\nAalto University\nveera.makimartti@aalto.fi\n\n\nHenrik Stenbrink\nAalto University\nnilshenriksamuli.stenbrink@aalto.fi\n\n\nMatias Vartiainen\nAalto University\nmatias.vartiainen@aalto.fi\n\n\nMilona Weck\nAalto University\nmilona.weck@aalto.fi\n\n\nYucheng Zhang\nAalto University\nyucheng.zhang@aalto.fi\n\n\n\nLecturers\n\n\n\nName\nInstitution\nEmail\n\n\nMiguel Caro\nAalto University\nmiguel.caro@aalto.fi\n\n\nAlexis Front\nAalto University\nalexis.front@aalto.fi\n\n\nAli Hamedani\nAalto University\nali.hamedani@aalto.fi\n\n\nPatricia Hernández-León\nAalto University\npatricia.hernandezleon@aalto.fi\n\n\nRina Ibragimova\nAalto University\nrina.ibragimova@aalto.fi\n\n\nHeikki Muhli\nAalto University\nheikki.muhli@aalto.fi\n\n\nTigany Zarrouk\nAalto University\ntigany.zarrouk@aalto.fi\n\n\n\nImportant dates\n\n21 December 2025 – Deadline for applications\nBy 31 December 2025 – Notification to selected participants\n18 January 2026 – Deadline for registration of accepted participants\n23-24 March 2026 – TurboGAP School 2026\n\nVenue\, transportation & accommodation\nVenue\n \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. \nGetting there & around\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). \nAccommodation\nAalto University is located on the Otaniemi campus. Otaniemi is a district of the city of Espoo\, located within the Helsinki metropolitan area. There are various on-campus accommodation options in Otaniemi\, for instance the Radisson Blu Espoo hotel. Since the Otanimi campus is connected to Helsinki by metro\, and the commuting time is ~15 minutes from Helsinki city center\, it is entirely possible to stay in Helsinki and commute every day to the School. This opens the door to a wider variety of accommodation options in terms of quality and price. Two options for on-campus accommodation are: \n\nRadisson Blu Espoo (from ~100 EUR/night)\nHeymo 1 by Sokos (from ~85 EUR/night)\n\nFor accommodation options in Helsinki\, popular aggregators like Booking.com offer a “map-view” of the city and their user ratings are usually a good indicator of quality and value. If you opt for booking accommodation in Helsinki city center and commuting every day to the Aalto campus\, we recommend that you reserve a hotel within walking distance of a metro station for convenience\, e.g.\, stations “Ruoholahti”\, “Kamppi”\, “Central Railway Station”\, etc. \nFunding\nThe TurboGAP School 2026 is possible thanks to the financial support from CECAM-FI.
URL:https://ocamm.fi/event/turbogap-school-2026/
LOCATION:Aalto University\, School of Chemical Engineering\, Kemistintie 1\, Kemistintie 1\, Espoo\, 02150\, Finland
CATEGORIES:School
ATTACH;FMTTYPE=image/png:https://ocamm.fi/wp-content/uploads/2025/11/Turbogap_logo.png
ORGANIZER;CN="Miguel Caro":MAILTO:miguel.caro@aalto.fi
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20260325T101500
DTEND;TZID=UTC:20260325T110000
DTSTAMP:20260420T062714
CREATED:20260213T125711Z
LAST-MODIFIED:20260225T063525Z
UID:455-1774433700-1774436400@ocamm.fi
SUMMARY:Seminar by Volker Deringer
DESCRIPTION:Prof. Volker Deringer from the University of Oxford will deliver an invited seminar on Wednesday 25 March 2025 at 10:15-11:00 in hall A304 (Ke2) of the Aalto University School of Chemical Engineering main building\, Kemistintie 1\, Espoo. \nMachine-learned interatomic potentials for materials chemistry \nVolker Deringer \nDepartment of Chemistry\, University of Oxford \nMachine-learned interatomic potentials (MLIPs) are now widely used in atomistic simulations\, giving access to length and time scales that are otherwise inaccessible to first-principles methods. Their reliability in practice\, however\, depends crucially on the quality and coverage of the training data. In this talk\, I will discuss data-efficient approaches to constructing MLIPs\, including ML-accelerated first-principles molecular dynamics for generating reference configurations\, and automated de novo exploration of relevant configurational spaces using the autoplex software. I will also highlight model-distillation strategies (specifically\, a teacher–student approach) using accurate but computationally costly models to train fast\, task-specific MLIPs for downstream applications. I will illustrate these ideas using examples of structurally complex materials: amorphous silicon\, graphene oxide\, and phase-change materials that are used in data storage and neuromorphic computing.
URL:https://ocamm.fi/event/seminar-by-volker-deringer/
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;TZID=UTC:20260416T100000
DTEND;TZID=UTC:20260416T153500
DTSTAMP:20260420T062714
CREATED:20260213T124618Z
LAST-MODIFIED:20260213T124623Z
UID:450-1776333600-1776353700@ocamm.fi
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
END:VCALENDAR