Evaluation of Machine Learning Based QSAR Models for the Classification of Lung Surfactant Inhibitors
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Global storm-resolving models (GSRMs) have gained widespread interest because of the unprecedented detail with which they resolve the global climate. However, it remains difficult to quantify objective differences in how GSRMs resolve complex atmospheric formations. This lack of comprehensive tools for comparing model similarities is a problem in many disparate fields that involve simulation tools for complex data. To address this challenge we develop methods to estimate distributional distances based on both nonlinear dimensionality reduction and vector quantization. Our approach automatically learns physically meaningful notions of similarity from low-dimensional latent data representations that the different models produce. This enables an intercomparison of nine GSRMs based on their high-dimensional simulation data (2D vertical velocity snapshots) and reveals that only six are similar in their representation of atmospheric dynamics. Furthermore, we uncover signatures of the convective response to global warming in a fully unsupervised way. Our study provides a path toward evaluating future high-resolution simulation data more objectively.
Significance Here we present an unprecedented multiscale simulation platform that enables modeling, hypothesis generation, and discovery across biologically relevant length and time scales to predict mechanisms that can be tested experimentally. We demonstrate that our predictive simulation-experimental validation loop generates accurate insights into RAS-membrane biology. Evaluating over 100,000 correlated simulations, we show that RAS–lipid interactions are dynamic and evolving, resulting in: 1) a reordering and selection of lipid domains in realistic eight-lipid bilayers, 2) clustering of RAS into multimers correlating with specific lipid fingerprints, 3) changes in the orientation of the RAS G-domain impacting its ability to interact with effectors, and 4) demonstration that RAS–RAS G-domain interfaces are nonspecific in these putative signaling domains.
Abstract Models of physics beyond the Standard Model often contain a large number of parameters. These form a high-dimensional space that is computationally intractable to fully explore. Experimental results project onto a subspace of parameters that are consistent with those observations, but mapping these constraints to the underlying parameters is also typically intractable. Instead, physicists often resort to scanning small subsets of the full parameter space and testing for experimental consistency. We propose an alternative approach that uses generative models to significantly improve the computational efficiency of sampling high-dimensional parameter spaces. To demonstrate this, we sample the constrained and phenomenological Minimal Supersymmetric Standard Models subject to the requirement that the sampled points are consistent with the measured Higgs boson mass. Our method achieves orders of magnitude improvements in sampling efficiency compared to a brute force search.
This whitepaper is responsive to focal area (2) Predictive modeling through the use of AI techniques and AI-derived model components: the use of AI and other tools to design a prediction system comprising of a hierarchy of models (e.g., AI driven model/component/parameterization selection). Here we describe scale-aware ML models for adaptive model refinement that allow us to bridge the spatial and/or temporal scales in simulation models and observation data for capturing and predicting extreme water cycles.
This white paper primarily addresses Focal Area 2: “Predictive modeling through the use of AI techniques and AI-derived model components”. A secondary focus of the white paper is Focal Area 3: “Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods”.
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