Machine Learning

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The Synergy between Machine Learning and the Natural Sciences | Max Welling

Halıcıoğlu Data Science Institute (HDSI), Room 123 3234 Matthews Ln, La Jolla

Abstract: Traditionally machine learning has been heavily influenced by neuroscience (hence the name artificial neural networks) and physics (e.g. MCMC, Belief Propagation, and Diffusion based Generative AI). We have recently witnessed that the flow of information has also reversed, with new tools developed in the ML community impacting physics, chemistry and biology. Examples include faster DFT, Force-Field accelerated MD simulations, PDE Neural Surrogate models, generating druglike molecules, and many more. In this talk I will review the exciting opportunities for further cross fertilization between these fields, ranging from faster (classical) DFT calculations and enhanced transition path sampling to traveling waves in artificial neural networks.

Uncertainty Quantification for Interpretable Machine Learning | Lili Zheng

Interpretable machine learning has been widely deployed for scientific discoveries and decision-making, while its reliability hinges on the critical role of uncertainty quantification (UQ). In this talk, I will discuss UQ in two challenging scenarios motivated by scientific and societal applications: selective inference for large-scale graph learning and UQ for model-agnostic machine learning interpretations. Specifically, the first part concerns graphical model inference when only irregular, patchwise observations are available, a common setting in neuroscience, healthcare, genomics, and econometrics. To filter out low-confidence edges due to the irregular measurements, I will present a novel inference method that quantifies the uneven edgewise uncertainty levels over the graph as well as an FDR control procedure; this is achieved by carefully disentangling the dependencies across the graph and consequently yields more reliable graph selection. In the second part, I will discuss the computational and statistical challenges associated with UQ for feature importance of any machine learning model. I will take inspiration from recent advances in conformal inference and utilize an ensemble framework to address these challenges. This leads to an almost computationally free, assumption-light, and statistically powerful inference approach for occlusion-based feature importance. For both parts of the talk, I will highlight the potential applications of my research in science and society as well as how it contributes to more reliable and trustworthy data science.

The Uneasy Relation Between Deep Learning and Statistics

Deep learning uses the language and tools of statistics and classical machine learning, including empirical and population losses and optimizing a hypothesis on a training set. But it uses these tools in regimes where they should not be applicable: the optimization task is non-convex, models are often large enough to overfit, and the training and deployment tasks can radically differ. In this talk I will survey the relation between deep learning and statistics. In particular we will discuss recent works supporting the emerging intuition that deep learning is closer in some aspects to human learning than to classical statistics. Rather than estimating quantities from samples, deep neural nets develop broadly applicable representations and skills through their training. The talk will not assume background knowledge in artificial intelligence or deep learning.