Machine Learning Interatomic Potential School for Young & Early Career Researchers

To fully realize the potential of ML-IPs, there is a pressing need to educate young and early-career researchers in the practical details of fitting and using machine learning potentials in research. In addition, we aim to provide researchers who have promising research ideas that could benefit from the application of ML-IPs a pathway to enter the field and make valuable contributions, not only in the application but also in the theory of ML-IPs. We envision this School as being especially helpful to those researchers who would otherwise find it difficult to enter the field because of a lack of expertise or connections in their local network or a lack of funding to attend important international conferences in this rapidly evolving field.

Seminar by Prof. Rocío Mercado on artificial intelligence in biomolecular modeling

Aalto University, School of Chemical Engineering, Kemistintie 1 Kemistintie 1, Espoo, Finland

Deep generative models for biomolecular engineering. In this talk, I will discuss the development of deep generative models for various molecular engineering tasks relevant to early-stage drug discovery. These include a model for synthesizability-constrained molecular generation, a reinforcement learning framework for molecular graph optimization, and recent applications from our group to the design of large modalities for targeted protein degradation.

LOBSTER School 2024

Aalto Design Factory Puumiehenkuja 5A, Espoo, Finland

This 3-day school will teach ~25 participants how to carry out chemical-bonding analysis and the computer program LOBSTER will be introduced, which has been designed to suit the needs of high-performance materials simulations by being able to process output from VASP, ABINIT and Quantum ESPRESSO.

Recent Advances in Computer-aided X-ray Spectroscopy

Aalto University, School of Chemical Engineering, Kemistintie 1 Kemistintie 1, Espoo, Finland

This 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.

Special seminar by Dr. Michael Nolan

Save the date! OCAMM presents a special seminar by Dr. Michael Nolan from the Tyndall National Institute, Ireland on ab initio atomistic simulation of the chemical processes involved in atomic layer processing, such as atomic layer deposition (ALD) and atomic layer etching (ALE). This invited seminar will take place at the Department of Chemistry and Materials Science, …

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