Applying ML to Quantum Monte Carlo simulations – Nicolas Renaud on QMCTorch
Channel: The Journal of Open Source Software
Date: 2024-02-22

#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 (https://github.com/NicoRenaud) 

Full show notes & transcript: https://blog.joss.theoj.org/2024/02/josscast-4-applying-ml-to-quantum-monte-carlo-simulations-nicolas-renaud-on-qmctorch

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 https://github.com/NicoRenaud
- The Journal of Open Source Software: https://joss.theoj.org/, https://twitter.com/JOSS_TheOJ, https://blog.joss.theoj.org/
- @arfon: https://fosstodon.org/@arfon, https://www.linkedin.com/in/arfon/, https://github.com/arfon, https://www.arfon.org/
- @abbycabs https://twitter.com/abbycabs, https://hachyderm.io/@abbycabs, https://bsky.app/profile/abbycabs.bsky.social, https://www.linkedin.com/in/abbycabs/, https://github.com/abbycabs, https://abbycabs.github.io/
- Show notes and transcript: https://blog.joss.theoj.org/2024/02/josscast-4-applying-ml-to-quantum-monte-carlo-simulations-nicolas-renaud-on-qmctorch

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