Applying ML to Quantum Monte Carlo Simulations – Nicolas Renaud on QMCTorch

#4: Nicolas Renaud joins Arfon and Abby to discuss QMCTorch, a PyTorch implementation of real-space Quantum Monte-Carlo simulations of molecular systems, and work to promote research software as a research output.

Nico is the head of the Natural Sciences and Engineering section of the Netherlands eScience Center and Senior Researcher at the Quantum Application Lab. He focuses on the intersection of material sciences and machine learning.

You can find Nico on GitHub @NicoRenaud or the Research Software Directory

⁠Full show notes and transcript⁠

Episode Highlights

• [00:02:31] Introduction to QMCTorch – recasting Quantum Monte Carlo as a machine learning problem

• [00:09:30] Hardware requirements – run it on the cluster

• [00:11:05] Choosing PyTorch for QMCTorch

• [00:17:40] The Netherlands eScience Center and promoting research software

• [00:18:47] Publishing QMCTorch in JOSS

• [00:19:02] QMCTorch is open for contributions!

• [00:20:51] Future directions for QMCTorch

Links

• JOSS paper: https://joss.theoj.org/papers/10.21105/joss.05472
• QMCTorch code repository: https://github.com/NLESC-JCER/QMCTorch 
• PyTorch: https://pytorch.org/ 
• A light in the dark: Quantum Monte Carlo meets solar energy conversion
• Nico on GitHub @NicoRenaud
• The Journal of Open Source Software (Twitter/X, blog)
• @arfon on (fosstodon, Linkedin, GitHub, website)
• @abbycabs on (Twitter/X, hachyderm, bsky, Linkedin, GitHub, website)
• Full show notes and transcript

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Supercharge your research with the latest scientific software showcased in the Journal of Open Source Software (JOSS). Hear directly from authors on their work, their motivations, and new ways open source software can accelerate your work.

Hosted by editor-in-chief Arfon Smith and founding editor Abby Cabunoc Mayes, each episode features an interview with different authors of published papers in JOSS. Tune in to learn about the latest developments in research software engineering and open science, and how they are changing the way research is conducted.

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