Christopher Kuenneth, Jessica Lalonde, Babetta L. Marrone et al.
Non-degradable plastic waste stays for decades on land and in water, jeopardizing our environment; yet our modern lifestyle and current technologies are impossible to sustain without plastics. Bio-synthesized and biodegradable alternatives such as the polymer family of polyhydroxyalkanoates (PHAs) have the potential to replace large portions of the world's plastic supply with cradle-to-cradle materials, but their chemical complexity and diversity limit traditional resource-intensive experimentation. In this work, we develop multitask deep neural network property predictors using available experimental data for a diverse set of nearly 23000 homo- and copolymer chemistries. Using the predictors, we identify 14 PHA-based bioplastics from a search space of almost 1.4 million candidates which could serve as potential replacements for seven petroleum-based commodity plastics that account for 75% of the world's yearly plastic production. We discuss possible synthesis routes for these identified promising materials. The developed multitask polymer property predictors are made available as a part of the Polymer Genome project at https://PolymerGenome.org.
Sandipp Krishnan Ravi, Yigitcan Comlek, Arjun Pathak et al.
With the advent of artificial intelligence and machine learning, various domains of science and engineering communities have leveraged data-driven surrogates to model complex systems through fusing numerous sources of information (data) from published papers, patents, open repositories, or other resources. However, not much attention has been paid to the differences in quality and comprehensiveness of the known and unknown underlying physical parameters of the information sources, which could have downstream implications during system optimization. Additionally, existing methods cannot fuse multi-source data into a single predictive model. Towards resolving this issue, a multi-source data fusion framework based on Latent Variable Gaussian Process (LVGP) is proposed. The individual data sources are tagged as a characteristic categorical variable that are mapped into a physically interpretable latent space, allowing the development of source-aware data fusion modeling. Additionally, a dissimilarity metric based on the latent variables of LVGP is introduced to study and understand the differences in the sources of data. The proposed approach is demonstrated on and analyzed through two mathematical and two materials science case studies. From the case studies, it is observed that compared to using single-source and source unaware machine learning models, the proposed multi-source data fusion framework can provide better predictions for sparse-data problems.
Luca Pion-Tonachini, Kristofer Bouchard, Hector Garcia Martin et al.
We outline emerging opportunities and challenges to enhance the utility of AI for scientific discovery. The distinct goals of AI for industry versus the goals of AI for science create tension between identifying patterns in data versus discovering patterns in the world from data. If we address the fundamental challenges associated with "bridging the gap" between domain-driven scientific models and data-driven AI learning machines, then we expect that these AI models can transform hypothesis generation, scientific discovery, and the scientific process itself.