Deep Generative Models for Molecular Simulation
11This session will explore advanced methods in deep generative modeling for molecular simulations, focusing on a novel approach to improve the accuracy and efficiency of normalizing flows in approximating complex target distributions, such as Boltzmann distributions of physical systems. Traditional methods for training flows often struggle with mode-seeking behavior, use samples from the target generated beforehand by expensive MCMC methods, or use stochastic losses that have high variance. reliance on costly MCMC-generated samples, or high-variance stochastic losses. \n\nWe will introduce Flow AIS Bootstrap (FAB), a new technique that integrates annealed importance sampling (AIS) to overcome these limitations. By minimizing the mass-covering α-divergence with α=2, FAB reduces importance weight variance and generates samples in regions where the flow poorly approximates the target, aiding in the discovery of new modes. \n\nThe session will highlight how FAB accurately approximates multimodal targets, outperforming previous methods. To the best of our knowledge, we are the first to learn the Boltzmann distribution of the alanine dipeptide molecule using only the unnormalized target density, without access to samples generated via Molecular Dynamics (MD) simulations: FAB produces better results than training via maximum likelihood on MD samples while using 100 times fewer target evaluations. After reweighting the samples, we obtain unbiased histograms of dihedral angles that are almost identical to the ground truth.\n\nSpeakers:\nJosé Miguel Hernández Lobato\nProfessor\nUniversity of Cambridge\n\nModerators:\nGustau Camps-Valls\nProfessor in Electrical Engineering\nUniversitat de València\n\n\nThe AI for Good Global Summit is the leading action-oriented United Nations platform promoting AI to advance health, climate, gender, inclusive prosperity, sustainable infrastructure, and other global development priorities. AI for Good is organized by the International Telecommunication Union (ITU) – the UN specialized agency for information and communication technology – in partnership with 40 UN sister agencies and co-convened with the government of Switzerland.\n\nJoin the Neural Network!\n👉 https://aiforgood.itu.int/neural-network/\nThe AI for Good networking community platform powered by AI. \nDesigned to help users build connections with innovators and experts, link innovative ideas with social impact opportunities, and bring the community together to advance the SDGs using AI.\n\n🔴 Watch the latest #AIforGood videos!\n\n\n📩 Stay updated and join our weekly AI for Good newsletter:\nhttp://eepurl.com/gI2kJ5\n\n🗞 Check out the latest AI for Good news:\nhttps://aiforgood.itu.int/newsroom/\n\n📱 Explore the AI for Good blog:\nhttps://aiforgood.itu.int/ai-for-good-blog/\n\n🌎 Connect on our social media:\nWebsite: https://aiforgood.itu.int/\nTwitter: https://twitter.com/AIforGood\nLinkedIn Page: https://www.linkedin.com/company/26511907 \nLinkedIn Group: https://www.linkedin.com/groups/8567748 \nInstagram: https://www.instagram.com/aiforgood \nFacebook: https://www.facebook.com/AIforGood\n\nDisclaimer:\nThe views and opinions expressed are those of the panelists and do not reflect the official policy of the ITU.