Owl Posting

A podcast focused on biology and biology-ML

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I make videos about biology, machine learning, and the intersection of the two www.owlposting.com

2024/12/03

Can AI improve the current state of molecular simulation? (Corin & Ari Wagen, Ep #1)

In my first (real) podcast episode, I talk with Corin and Ari Wagen, two brothers who I met through my writing. They are building something super cool: a molecular simulation company called Rowan (which recently got into the Nat Friedman AI grant program). We discuss neural network potentials (NNP’s), whether dynamics are useful at all, the role of computational chemistry in drug design, what the future of the field looks like for molecular simulation, and a lot more. If you work in molecular simulation, I recommend trying out their tool at rowansci.com. I’m not a chemist and cannot vouch for the tool personally, but I can vouch for how much I’d trust Corin and Ari to build something useful. Not a paid sponsorship, not anything I have an investment in, etc, etc, I just genuinely want their startup to succeed. If you're confused by this episode, check out the 'Jargon Explanation' on the Substack post: https://www.owlposting.com/i/152329408/jargon-explanation Transcript of this episode (contains links to all referenced organizations and papers) My Twitter My Substack (you should subscribe!) Timestamps: 00:00 Introduction 01:19 Divide between classical and quantum simulation 03:48 What are NNP's actually learning? 06:02 What will NNP's fail on? 08:08 Short range and long range interactions in NNP's 10:23 Emergent behavior in NNP's 16:58 Enhanced sampling 18:16 Cultural distinctions in NNP's for life-sciences and material sciences 21:13 Gap between simulation and real-life 36:18 Benchmarking in NNP's 41:49 Is molecular dynamics actually useful? 53:14 Solvent effects 55:17 Quantum effects in large biomolecules 57:03 The legacy of DESRES and Anton 01:02:27 Unique value add of simulation data 01:06:34 NNP's in material science 01:13:57 The road to building NNP's 01:21:13 Building the SolidWorks of molecular simulation 01:30:05 Simulation workflows 01:41:06 The role of computational chemistry 01:44:06 The future of NNP's 01:51:23 Selling to scientists 02:01:41 What would you spend 200 million on? Get full access to Owl Posting at www.owlposting.com/subscribe

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I make videos about biology, machine learning, and the intersection of the two www.owlposting.com

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A podcast focused on biology and biology-ML
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Can AI improve the current state of molecular simulation? (Corin & Ari Wagen, Ep #1)

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