Machine Learning in Natural Sciences: from Quantum Physics to Nanoscience and Structural Biology

Session

Nano and Material Science

NMS

19 Sept 2022, 16:30

Seminarraum 1-3 (CFEL (Building 99))

41. Machine Learning for Accelerated Molecular Discovery

Prof. Pascal Friederich (Karlsruher Institut für Technologie (KIT))

19/09/2022, 16:30

Invited Talk

Machine learning can enable and accelerate the design of new molecules and materials in multiple ways, e.g. by learning from large amounts of (simulated or experimental) data to predict molecular or materials properties faster, or even by interfacing machine learning algorithms for autonomous decision-making directly with automated high-throughput experiments. This talk will give a brief...

14. Robust Image Descriptor for Machine Learning based Data Reduction in Crystallography

Dr Vahid Rahmani (DESY)

19/09/2022, 17:15

Nano and Material Science

Contributed Talk (15 min)

Recent serial crystallography experiments at FELs produce a large amount of data, where typically the ratio of useful images containing crystal diffraction (hit fraction) is about 5-10% but hit fractions even lower than 0.1 % have been observed in some experiments. Demands on data storage could be greatly reduced by rejecting bad images before saving them to disk, but this requires reliable...

16. PeakNet: Peak Finding for Serial Crystallography

Shah Nawaz (DESY)

19/09/2022, 17:30

Nano and Material Science

Contributed Talk (15 min)

In recent years, serial femtosecond crystallography has made remarkable progress for the measurement of macromolecular structures and dynamics using intense femtosecond duration pulses from X-ray Free Electron Laser (FEL). In these experiments, FEL X-ray pulses are fired at a jet of protein crystals, and the resulting diffraction pattern is measured for each pulse. If the pulse hits protein...

49. Autonomous Materials Research and Discovery at NIST

Prof. Aaron Gilad Kusne (NIST)

21/09/2022, 16:30

Invited Talk

The last few decades have seen significant advancements in materials research tools, allowing scientists to rapidly synthesis and characterize large numbers of samples - a major step toward high-throughput materials discovery. Autonomous research systems take the next step, placing synthesis and characterization under control of machine learning. For such systems, machine learning controls...

11. Deep Learning for Topological Materials

Dr Marcin Płodzień (International Research Centre MagTop, Poland; ICFO – The Institute of Photonic Sciences, Spain)

21/09/2022, 17:15

Nano and Material Science

Contributed Talk (15 min)

Fascination in topological materials originates from their remarkable response properties and exotic quasiparticles which can be utilized in quantum technologies. In particular, large-scale efforts are currently focused on realizing topological superconductors and their Majorana excitations. However, determining the topological nature of superconductors with current experimental probes is an...