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Description An ICTP Virtual Meeting

The event aims at providing the next generation of young researchers with a didactic platform on the latest advancements in methods and applications of AI for material discovery. Moreover, the even will bring forth a discussion on the implications of the latest advancements in data-driven methods on the different sub-areas of Materials discovery. Topics of discussion include, but are not limited to:

  • Energy materials discovery
  • High-performance materials discovery
  • Drug discovery
  • Industrial applications of machine learning and molecular modelling
  • Machine learning potentials
  • Generative models
  • Data-driven characterization
  • High-throughput screening
  • Physics-based linear and kernel methods
  • Advanced neural network methods

Speakers
A. ANELLI, Roche, Switzerland
L. BANKO, Ruhr-Universität Bochum, Germany
A. BOCHKAREV, Ruhr-Universität Bochum, Germany
S. DZEROSKY, Jozef Stefan Institute, Slovenia
F. FABER, University of Cambridge, UK
A. GLIELMO, Banca d'Italia, Italy
F. GRISONI, Eindhoven University of Technology, Netherlands
B. KOZINSKY, Harvard University, USA
A. LAIO, SISSA, Italy
N. LOPEZ, Institute of Chemical Research of Catalonia, Spain
J. MARGRAF, Fritz-Haber-Institut der MPG, Germany
F. PELLEGRINI, SISSA, Italy
M. RUPP, University of Konstanz, Germany
S. SACCANI, Aindo, Italy
K. SCHUTT, Technische Universität Berlin, Germany
M. TODOROVIC, University of Turku, Finland
Z. ULISSI, Carnegie Mellon University, USA
R. VAN DEN BERG, Microsoft Research, USA
J. WESTERMAYR, University of Warwick, UK
R. WINTER, Bayer, USA
 

Registration: There is no registration fee.

Material

Young Researchers' Workshop on Machine Learning for Materials | (smr 3701)
Go to day
  • Monday, 9 May 2022
    • 13:00 - 14:00 
      Time zone: You can choose your time zone (in place of Europe/Rome) on the top right of the page and the programme time will be modified accordingly.
      Location: SISSA Conference area
      • 13:00 Registration 45'
      • 13:45 Opening Remarks 15'
    • 14:00 - 17:20
      Location: SISSA Conference area
      • 14:00 Representing Materials; an Overview and Covering New Ground 1h20' 
        Intro Lecture
        Speaker: Felix FABER (University of Cambridge, UK)
        Material: Video
      • 15:20 Coffee Break 40'
      • 16:00 Introduction to Learning with Kernels 1h20' 
        Intro Lecture
        Speaker: Matthias RUPP (University of Konstanz, Germany)
        Material: Video
  • Tuesday, 10 May 2022
    • 09:00 - 17:20
      Location: SISSA Conference area
      • 09:00 Structural Descriptors and Atomic Cluster Expansion Basis 1h20' 
        Tutorial Lecture
        Speaker: Anton BOCHKAREV (Ruhr-Universität Bochum, Germany)
        Material: Video
      • 10:20 Coffee Break 40'
      • 11:00 Materials-structure Property Mapping with Kernel Based Methods 1h20' 
        Tutorial Lecture
        Speaker: Milica TODOROVIC (University of Turku, Finland)
        Material: Video
      • 12:20 Lunch Break 1h40'
      • 14:00 Automatic Topography of Multidimensional Probability Densities 1h20' 
        Intro Lecture
        Speaker: Alessandro LAIO (SISSA, Italy)
        Material: Video
      • 15:20 Coffee Break 40'
      • 16:00 Neural Networks for Materials Applications 1h20' 
        Intro Lecture
        Speaker: Kristoff SCHUTT (Technische Universität Berlin, Germany)
        Material: Video
  • Wednesday, 11 May 2022
    • 09:00 - 18:00
      • 09:00 Data-manifold Characterisation: Estimating Intrinsic Dimension, Density, and Density Peaks with DADApy 1h20' 
        Tutorial Lecture
        Speaker: Aldo GLIELMO (Banca d'Italia, Italy)
        Material: Video
      • 10:20 Coffee Break 40'
      • 11:00 Training Neural Network Potentials with PANNA 1h20' 
        Tutorial Lecture
        Speaker: Franco PELLEGRINI (SISSA, Italy)
        Material: Video
      • 12:20 Lunch Break & Registrations 1h20'
      • 13:40 Opening Remarks 20'
      • 14:00 Symmetry and Uncertainty-aware Models of Interatomic Interactions for Fast Molecular Dynamics 40' 
        Invited Talk
        Speaker: Boris KOZINSKY (Harvard University, USA)
        Material: Video
      • 14:40 A Unified Understanding of Equivariant Interatomic Potentials 20' 
        Contributed Talk
        Speaker: Ilyes BATATIA (ENS Paris-Saclay, France)
        Material: Video
      • 15:00 Atomic Cluster Expansion based Force Fields for Molecular Materials 20' 
        Contributed Talk
        Speaker: David Peter KOVACS (University of Cambridge, UK)
        Material: Video
      • 15:20 Coffee Break 20'
      • 15:40 Unsupervised Learning of Group Invariant and Equivariant Representations and its Application to Molecular Conformations 20' 
        Industry Talk
        Speaker: Robin WINTER (Bayer, USA)
        Material: Video
      • 16:00 Unsupervised Representation Learning on Molecular Conformations 20' 
        Contributed Talk
        Speaker: Tuan LE (Bayer AG, Germany)
        Material: Video
      • 16:20 Interpretable Embeddings from Molecular Simulations using Gaussian Mixture Variational Autoencoders 20' 
        Contributed Talk
        Speaker: Yasemin BOZKURT VAROLGÜNES (Max Planck Institute for Polymer Research, Germany)
        Material: Video
      • 16:40 Learning Explainable Models from Complex Data with Applications in QSAR (Quantitative Structure-activity Relationships) Modelling 40' 
        Invited Talk
        Speaker: Saso DZEROSKY (Jozef Stefan Institute, Slovenia)
        Material: Video
      • 17:20 Transportation to SISSA 40'
    • 18:00 - 20:00 Poster Session & Dinner
      Location: SISSA Main Building
      Material: Posters Booklet
  • Thursday, 12 May 2022
    • 09:00 - 17:20
      • 09:00 Chemical Language Models for de Novo Molecule Design 40' 
        Invited Talk
        Speaker: Francesca GRISONI (Eindhoven University of Technology, Netherlands)
        Material: Video
      • 09:40 Industrial Applications of Generative Machine Learning Methods 20' 
        Industry Talk
        Speaker: Sebastiano SACCANI (Aindo, Italy)
        Material: Video
      • 10:00 Exploring Drugs’ Solid State Landscape Using Atomistic Machine Learning 20' 
        Industry Talk
        Speaker: Andrea ANELLI (Roche, Switzerland)
      • 10:20 Panel Discussion and Coffee 1h0'
        Material: Video
      • 11:20 Towards Predicting Corrosion Inhibitors’ Performance with Machine Learning 20' 
        Contributed Talk
        Speaker: Sintija STEVANOSKA, Jožef Stefan Institute, Slovenia
        Material: Video
      • 11:40 Deep Learning for Excited States and Molecular Design 40' 
        Invited Talk
        Speaker: Julia WESTERMAYR (University of Warwick, UK)
        Material: Video
      • 12:20 Lunch Break & Registrations 1h40'
      • 14:00 Data-driven High-throughput Experimentation Using Combinatorial Material Science Methods and Machine Learning 40' 
        Invited Talk
        Speaker: Lars BANKO (Ruhr-Universität Bochum, Germany)
      • 14:40 Precise Atom Manipulation Through Deep Reinforcement Learning 20' 
        Contributed Talk
        Speaker: I-Ju CHEN (Aalto University, Finland)
        Material: Video
      • 15:00 Evaluation of Descriptors for Property Predictions of Glasses by Machine Learning 20' 
        Contributed Talk
        Speaker: Felix ARENDT (Friedrich Schiller University, Germany)
        Material: Video
      • 15:20 Coffee Break 20'
      • 15:40 AI4science at Microsoft Research 20' 
        Industry Talk
        Speaker: Rianne VAN DEN BERG (Microsoft Research, USA)
      • 16:00 Alchemical Machine Learning for High Entropy Alloys 20' 
        Contributed Talk
        Speaker: Nataliya LOPANITSYNA (EPFL, Switzerland)
        Material: Video
      • 16:20 The Phase Diagram of Iron up to Earth’s Inner Core Conditions 20' 
        Contributed Talk
        Speaker: Zhi LI (ICTP, Italy)
        Material: Video
      • 16:40 Machine Learning Techniques in Heterogeneous Catalysis 40' 
        Invited Talk
        Speaker: Nuria LOPEZ (Institute of Chemical Research of Catalonia, Spain)
        Material: Video
    • 19:00 - 19:01 Social Dinner
  • Friday, 13 May 2022
    • 09:00 - 12:40
      Location: SISSA Conference area
      • 09:00 Continued Progress Towards Generalizable Machine Learning Models in Computational Catalysis 40' 
        Invited Talk
        Speaker: Zachary ULISSI (Carnegie Mellon University, USA)
      • 09:40 Compositional Engineering of Perovskites for Solar Energy Applications with Machine Learning 20' 
        Contributed Talk
        Speaker: Jarno LAAKSO (Aalto University, Finland)
        Material: Video
      • 10:00 Machine Learning Thermodynamic Stability of Materials 20' 
        Contributed Talk
        Speaker: Jonathan Schmidt (Martin-Luther University, Germany)
        Material: Video
      • 10:20 Panel Discussion and Coffee 1h0'
        Material: Video
      • 11:20 Equivariant Representations for Machine Learning Molecular Hamiltonians 20' 
        Contributed Talk
        Speaker: Jigyasa NIGAM (EPFL, Switzerland)
        Material: Video
      • 11:40 Predicting Molecular Properties through Machine Learned Energy Functionals 40' 
        Invited Talk
        Speaker: Johannes MARGRAF (Fritz-Haber-Institut der MPG, Germany)
        Material: Video
      • 12:20 Remarks & Prizes 20'
        Material: Video
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