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Molecular dynamics simulation with GFlowNets: machine learning the importance of energy estimators in computational chemistry and drug discovery
Manage episode 442934732 series 3584638
内容由Breaking Math, Gabriel Hesch, and Autumn Phaneuf提供。所有播客内容（包括剧集、图形和播客描述）均由 Breaking Math, Gabriel Hesch, and Autumn Phaneuf 或其播客平台合作伙伴直接上传和提供。如果您认为有人在未经您许可的情况下使用您的受版权保护的作品，您可以按照此处概述的流程进行操作https://zh.player.fm/legal。
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
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You can find the paper “Towards equilibrium molecular conformation generation with GFlowNets” by Volokova et al in Digital Discovery Journal by the Royal Society of Chemistry.
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