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Unsupervised physics-informed disentanglement of multimodal data

Foundations of Data Science

Walker, Elise; Trask, Nathaniel; Martinez, Carianne; Lee, Kookjin; Actor, Jonas A.; Saha, Sourav; Shilt, Troy; Vizoso, Daniel; Dingreville, Remi; Boyce, Brad L.

We introduce physics-informed multimodal autoencoders (PIMA)-a variational inference framework for discovering shared information in multimodal datasets. Individual modalities are embedded into a shared latent space and fused through a product-of-experts formulation, enabling a Gaussian mixture prior to identify shared features. Sampling from clusters allows cross-modal generative modeling, with a mixture-of-experts decoder that imposes inductive biases from prior scientific knowledge and thereby imparts structured disentanglement of the latent space. This approach enables cross-modal inference and the discovery of features in high-dimensional heterogeneous datasets. Consequently, this approach provides a means to discover fingerprints in multimodal scientific datasets and to avoid traditional bottlenecks related to high-fidelity measurement and characterization of scientific datasets.

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Newton-Okounkov bodies of chemical reaction systems

Advances in Applied Mathematics

Walker, Elise; Obatake, Nida K.

Despite their noted potential in polynomial-system solving, there are few concrete examples of Newton-Okounkov bodies arising from applications. Accordingly, in this paper, we introduce a new application of Newton-Okounkov body theory to the study of chemical reaction networks and compute several examples. An important invariant of a chemical reaction network is its maximum number of positive steady states Here, we introduce a new upper bound on this number, namely the ‘Newton-Okounkov body bound’ of a chemical reaction network. Through explicit examples, we show that the Newton-Okounkov body bound of a network gives a good upper bound on its maximum number of positive steady states. We also compare this Newton-Okounkov body bound to a related upper bound, namely the mixed volume of a chemical reaction network, and find that it often achieves better bounds.

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Machine learning for materials science: Barriers to broader adoption

Matter

Boyce, Brad L.; Dingreville, Remi; Desai, Saaketh D.; Walker, Elise; Shilt, Troy; Bassett, Kimberly L.; Wixom, Ryan R.; Stebner, Aaron P.; Arroyave, Raymundo; Hattrick-Simpers, Jason; Warren, James A.

Machine learning is on a bit of a tear right now, with advances that are infiltrating nearly every aspect of our lives. In the domain of materials science, this wave seems to be growing into a tsunami. Yet, there are still real hurdles that we face to maximize its benefit. This Matter of Opinion, crafted as a result of a workshop hosted by researchers at Sandia National Laboratories and attended by a cadre of luminaries, briefly summarizes our perspective on these barriers. By recognizing these problems in a community forum, we can share the burden of their resolution together with a common purpose and coordinated effort.

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8 Results
8 Results