Prof. Dr. Luca M. Ghiringhelli, Head of Department of the Research Group
Computational and Data Science in Materials Research (CDSMR) at Scientific
Computing Center (SCC) will offer the following lecture in the winter term:

Advanced Artificial-Intelligence methods for Chemistry

Topics:
Small data driven modeling for materials and chemical informatics: Sparse
regression, Symbolic regression, Active learning, Physics-based AI.
From recurrent neural networks and variational autoencoders to generative AI
(diffusion and transformers); application to materials/chemical informatics and
language models for literature harvesting.
Time: Wednesdays, 11:45 – 13:15 (start on October 29, 2025)
Place: IPC Seminar Room, 4th floor, build. 30.44

The 3^rd SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling” will take place in the Studio Villa Bosch in Heidelberg on 7-9 May 2025. The registration is now open: https://simplaix-workshop2025.h-its.org/.

We have a great line-up of confirmed invited speakers. Please register fast to participate and to submit abstracts for contributed talks or posters by 31 March 2025. We have limits on the number of participants due to room size so please pass the information on to your colleagues and ask them to register promptly.

We look forward to seeing you at the 3^rd SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling”.  The Organizing Committee: Rebecca Wade (HITS), Marcus Elstner (KIT), Pascal Friederich (KIT), David Hoffmann (KIT), Rostislav Fedorov (HITS), Daniel Sucerquia (HITS).

SIMPLAIX is a cooperation between the Heidelberg Institute for Theoretical Studies (HITS), the Karlsruhe Institute of Technology (KIT) and Heidelberg University, focused on bridging scales from molecules to molecular materials by multiscale simulation and machine learning (www.simplaix.org). RTG 2450 is a DFG-funded research graduate school at KIT on “Tailored Scale-Bridging Approaches to Computational Nanoscience” (https://www.compnano.kit.edu/index.php).

The third SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling” is jointly organized by SIMPLAIX and the RTG 2450. The aim of the workshop is to bring together scientists working in the field to share their research and discuss current challenges.

The qualification program consists of courses, hands-on tutorials, seminar days, workshops and transferable skills training, lab-rotations, mandatory conference participations and optional research stays with research partners. The program has general parts, which are mandatory for all participants, and individual parts, which will be tailored to the specific situation and needs of the individual students.

Feel free to check out our present and past events.