[talks] PyData Lausanne October 2024

Let's kick off our 3rd season! (yes 🥳, 2nd anniversary 🎈🎁)

👇 👇👇 Here's the program 👇 👇👇

Machine Learning and Computational Chemistry: Tackling the Complexities of Chemical Reactivity in Condensed Phases
by Frédéric (Vogel) Célerse

Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically struggle with both the size of the system and the potential complexity of the reaction.

In this talk, we will focus on a specific workflow for training neural network potentials to explore energy barriers in solution efficiently. Using active and transfer learning, we reduce computational costs, while enhanced Molecular Dynamics sampling accelerates the database curation process.

This approach has been tested on a reaction where solvent molecules directly participate, demonstrating its efficiency and reliability. We will also discuss how the insights gained can assist both experimentalists and theorists, and explore the broader impact on future academic and industrial projects.

A friendly guide to Python packaging
by Artem Kislovskiy

Grow the codebase to more than one Python script, add external dependencies, and you will open the door to the wonderful world of Python packaging — a world where it is not enough to make things work on one machine — but a more expansive, diverse world of different systems, environments, and computer architectures. Sharing Python programs could be challenging. In this talk, we'll review the distribution strategies. I will also share a recent story about switching to uv, a high-speed Python package and project management tool.

References:

• UV

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NOTES

• PLEAS RSVP: If your status changes, change your RSVP accordingly! This enables us to manage reservations.
• If you are on the waiting list: we will do our best to increase the number of seats, so stay tuned