Molecular dynamics simulation with GFlowNets: machine learning the importance of energy estimators in computational chemistry and drug discovery

In this episode of Breaking Math, hosts Autumn and Gabriel take a deep dive into the paper "Towards Equilibrium Molecular Conformation Generation with GFlowNets" by Volokova et al., published in the Digital Discovery Journal by the Royal Society of Chemistry. They explore the cutting-edge intersection of molecular conformations and machine learning, comparing traditional methods like molecular dynamics and cheminformatics with the innovative approach of Generative Flow Networks (GFlowNets) for molecular conformation generation. The episode covers empirical results that showcase the effectiveness of GFlowNets in computational chemistry, their scalability, and the role of energy estimators in advancing fields like drug discovery. Tune in to learn how machine learning is transforming the way we understand molecular structures and driving breakthroughs in chemistry and pharmaceuticals. Keywords: molecular conformations, machine learning, GFlowNets, computational chemistry, drug discovery, molecular dynamics, cheminformatics, energy estimators, empirical results, scalability, math, mathematics, physics, AI Become a patron of Breaking Math [https://www.patreon.com/breakingmath] for as little as a buck a month You can find the paper  "Towards equilibrium molecular conformation generation with GFlowNets" by Volokova et al [https://pubs.rsc.org/en/content/articlepdf/2024/dd/d4dd00023d]in Digital Discovery Journal [https://x.com/digital_rsc] by the Royal Society of Chemistry [https://x.com/RoySocChem]. Follow Breaking Math on Twitter [https://x.com/breakingmathpod], Instagram [https://www.instagram.com/breakingmathmedia/], LinkedIn [https://www.linkedin.com/company/breaking-math/], Website [https://breakingmath.io/], YouTube [https://www.youtube.com/@BreakingMathPod], TikTok [https://www.tiktok.com/@breakingmathmedia] Follow Autumn on Twitter [https://x.com/1autumn_leaf] and Instagram [https://www.instagram.com/1autumnleaf/] Follow Gabe on Twitter [https://x.com/TechPodGabe]. Become a guest here [https://www.breakingmath.io/contact] email: breakingmathpodcast@gmail.com

Om Podcasten

Breaking Math is a deep-dive science, technology, engineering, AI, and mathematics podcast that explores the world through the lens of logic, patterns, and critical thinking. Hosted by Autumn Phaneuf, an expert in industrial engineering, operations research and applied mathematics, and Gabriel Hesch, an electrical engineer (host from 2016-2024) with a passion for mathematical clarity, the show is dedicated to uncovering the mathematical structures behind science, engineering, technology, and the systems that shape our future. What began as a conversation about math as a pure and elegant discipline has evolved into a platform for bold, interdisciplinary dialogue. Each episode of Breaking Math takes listeners on an intellectual journey—whether it’s into the strange beauty of chaos theory, the ethical dilemmas of AI, the deep structures of biological evolution, or the thermodynamics of black holes. Along the way, Autumn and Gabriel interview leading thinkers and working scientists from across the spectrum: computer scientists, quantum physicists, chemists, philosophers, neuroscientists, and more. But this isn’t just a podcast about equations—it’s a show about how mathematics influences the way we think, create, build, and understand. Breaking Math pushes back against the idea that STEM belongs behind a paywall or an academic podium. It’s for the curious, the critical, the creative—for anyone who believes that ideas should be rigorous, accessible, and infused with wonder. If you've ever wondered: * What’s the math behind machine learning? * How do we quantify uncertainty in climate models? * Can consciousness be described in AI? * Why does beauty matter in an equation? Then you’re in the right place. At its heart, Breaking Math is about building bridges—between disciplines, between experts and the public, and between the abstract world of mathematics and the messy, magnificent reality we live in. With humor, clarity, and deep respect for complexity, Autumn and Gabriel invite you to rethink what math can be—and how it can help us shape a better future. Listen wherever you get your podcasts. Website: https://breakingmath.io [https://breakingmath.io/] Linktree: https://linktr.ee/breakingmathmedia Email: breakingmathpodcast@gmail.com