In this position paper, we describe research on knowledge graph-empowered materials science prediction and discovery. The research consists of several key components including ontology mapping, materials data annotation, and information extraction from unstructured scholarly articles. We argue that although big data generated by simulations and experiments have motivated and accelerated the data-driven science, the distribution and heterogeneity of materials science-related big data hinders major advancements in the field. Knowledge graphs, as semantic hubs, integrate disparate data and provide a feasible solution to addressing this challenge. We design a knowledge-graph based approach for data discovery, extraction, and integration in materials science.
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The frontier of simulation-based inference
Many domains of science have developed complex simulations to describe phenomena of interest. While these simulations provide high-fidelity models, they are poorly suited for inference and lead to challenging inverse problems. We review the rapidly developing field of simulation-based inference and identify the forces giving additional momentum to the field. Finally, we describe how the frontier is expanding so that a broad audience can appreciate the profound influence these developments may have on science.
more » « less- NSF-PAR ID:
- 10157149
- Publisher / Repository:
- Proceedings of the National Academy of Sciences
- Date Published:
- Journal Name:
- Proceedings of the National Academy of Sciences
- ISSN:
- 0027-8424
- Page Range / eLocation ID:
- Article No. 201912789
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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ABSTRACT We investigate the accuracy requirements for field-level inference of cluster and void masses using data from galaxy surveys. We introduce a two-step framework that takes advantage of the fact that cluster masses are determined by flows on larger scales than the clusters themselves. First, we determine the integration accuracy required to perform field-level inference of cosmic initial conditions on these large scales by fitting to late-time galaxy counts using the Bayesian Origin Reconstruction from Galaxies (BORG) algorithm. A 20-step COLA integrator is able to accurately describe the density field surrounding the most massive clusters in the local super-volume ($\lt 135\, {h^{-1}\mathrm{\, Mpc}}$), but does not by itself lead to converged virial mass estimates. Therefore, we carry out ‘posterior resimulations’, using full N-body dynamics while sampling from the inferred initial conditions, and thereby obtain estimates of masses for nearby massive clusters. We show that these are in broad agreement with existing estimates, and find that mass functions in the local super-volume are compatible with ΛCDM.
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Abstract Background Genetic barcoding provides a high-throughput way to simultaneously track the frequencies of large numbers of competing and evolving microbial lineages. However making inferences about the nature of the evolution that is taking place remains a difficult task.
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https://github.com/FangfeiLi05/FitMut2 ), in the hope that it can find broader use by the microbial evolution community.
