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1. Accelerated screening of colloidal nanocrystals using artificial neural network-assisted autonomous flow reactor technology

   https://doi.org/10.1039/d1nr05497j  

   Vikram, Ajit; Brudnak, Ken; Zahid, Arwa; Shim, Moonsub; Kenis, Paul J. (October 2021, Nanoscale)

   Colloidal semiconductor nanocrystals with tunable optical and electronic properties are opening up exciting opportunities for high-performance optoelectronics, photovoltaics, and bioimaging applications. Identifying the optimal synthesis conditions and screening of synthesis recipes in search of efficient synthesis pathways to obtain nanocrystals with desired optoelectronic properties, however, remains one of the major bottlenecks for accelerated discovery of colloidal nanocrystals. Conventional strategies, often guided by limited understanding of the underlying mechanisms remain expensive in both time and resources, thus significantly impeding the overall discovery process. In response, an autonomous experimentation platform is presented as a viable approach for accelerated synthesis screening and optimization of colloidal nanocrystals. Using a machine-learning-based predictive synthesis approach, integrated with automated flow reactor and inline spectroscopy, indium phosphide nanocrystals are autonomously synthesized. Their polydispersity for different target absorption wavelengths across the visible spectrum is simultaneously optimized during the autonomous experimentation, while utilizing minimal self-driven experiments (less than 50 experiments within 2 days). Starting with no-prior-knowledge of the synthesis, an ensemble neural network is trained through autonomous experiments to accurately predict the reaction outcome across the entire synthesis parameter space. The predicted parameter space map also provides new nucleation-growth kinetic insights to achieve high monodispersity in size of colloidal nanocrystals. 

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2. Bayesian optimization with adaptive surrogate models for automated experimental design

   https://doi.org/10.1038/s41524-021-00662-x  

   Lei, Bowen; Kirk, Tanner Quinn; Bhattacharya, Anirban; Pati, Debdeep; Qian, Xiaoning; Arroyave, Raymundo; Mallick, Bani K. (December 2021, npj Computational Materials)

   Abstract Bayesian optimization (BO) is an indispensable tool to optimize objective functions that either do not have known functional forms or are expensive to evaluate. Currently, optimal experimental design is always conducted within the workflow of BO leading to more efficient exploration of the design space compared to traditional strategies. This can have a significant impact on modern scientific discovery, in particular autonomous materials discovery, which can be viewed as an optimization problem aimed at looking for the maximum (or minimum) point for the desired materials properties. The performance of BO-based experimental design depends not only on the adopted acquisition function but also on the surrogate models that help to approximate underlying objective functions. In this paper, we propose a fully autonomous experimental design framework that uses more adaptive and flexible Bayesian surrogate models in a BO procedure, namely Bayesian multivariate adaptive regression splines and Bayesian additive regression trees. They can overcome the weaknesses of widely used Gaussian process-based methods when faced with relatively high-dimensional design space or non-smooth patterns of objective functions. Both simulation studies and real-world materials science case studies demonstrate their enhanced search efficiency and robustness. 

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3. Efficient and Adaptive Decentralized Sparse Gaussian Process Regression for Environmental Sampling Using Autonomous Vehicles

   Norton, Tanner A. (June 2022, BYU Scholars Archive)

   In this thesis, I present a decentralized sparse Gaussian process regression (DSGPR) model with event-triggered, adaptive inducing points. This DSGPR model brings the advantages of sparse Gaussian process regression to a decentralized implementation. Being decentralized and sparse provides advantages that are ideal for multi-agent systems (MASs) performing environmental modeling. In this case, MASs need to model large amounts of information while having potential intermittent communication connections. Additionally, the model needs to correctly perform uncertainty propagation between autonomous agents and ensure high accuracy on the prediction. For the model to meet these requirements, a bounded and efficient real-time sparse Gaussian process regression (SGPR) model is needed. I improve real-time SGPR models in these regards by introducing an adaptation of the mean shift and fixed-width clustering algorithms called radial clustering. Radial clustering enables real-time SGPR models to have an adaptive number of inducing points through an efficient inducing point selection process. I show how this clustering approach scales better than other seminal Gaussian process regression (GPR) and SGPR models for real-time purposes while attaining similar prediction accuracy and uncertainty reduction performance. Furthermore, this thesis addresses common issues inherent in decentralized frameworks such as high computation costs, inter-agent message bandwidth restrictions, and data fusion integrity. These challenges are addressed in part through performing maximum consensus between local agent models which enables the MAS to gain the advantages of decentralization while keeping data fusion integrity. The inter-agent communication restrictions are addressed through the contribution of two message passing heuristics called the covariance reduction heuristic and the Bhattacharyya distance heuristic. These heuristics enable user to reduce message passing frequency and message size through the Bhattacharyya distance and properties of spatial kernels. The entire DSGPR framework is evaluated on multiple simulated random vector fields. The results show that this framework effectively estimates vector fields using multiple autonomous agents. This vector field is assumed to be a wind field; however, this framework may be applied to the estimation of other scalar or vector fields (e.g., fluids, magnetic fields, electricity, etc.). Keywords: Sparse Gaussian process regression, clustering, event-triggered, decentralized, sensor fusion, uncertainty propagation, inducing points 

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4. Geo-FARM: Geodesic Factor Regression Model for Misaligned Pre-shape Responses in Statistical Shape Analysis

   https://doi.org/10.1109/CVPR46437.2021.01133  

   Huang, Chao; Srivastava, Anuj; Liu, Rongjie (June 2021, 2021 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR))

   The problem of using covariates to predict shapes of objects in a regression setting is important in many fields. A formal statistical approach, termed Geodesic regression model, is commonly used for modeling and analyzing relationships between Euclidean predictors and shape responses. Despite its popularity, this model faces several key challenges, including (i) misalignment of shapes due to pre-processing steps, (ii) difficulties in shape alignment due to imaging heterogeneity, and (iii) lack of spatial correlation in shape structures. This paper proposes a comprehensive geodesic factor regression model that addresses all these challenges. Instead of using shapes as extracted from pre-registered data, it takes a more fundamental approach, incorporating alignment step within the proposed regression model and learns them using both pre-shape and covariate data. Additionally, it specifies spatial correlation structures using low-dimensional representations, including latent factors on the tangent space and isotropic error terms. The proposed framework results in substantial improvements in regression performance, as demonstrated through simulation studies and a real data analysis on Corpus Callosum contour data obtained from the ADNI study. 

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5. SealNet 2.0: Human-Level Fully-Automated Pack-Ice Seal Detection in Very-High-Resolution Satellite Imagery with CNN Model Ensembles

   https://doi.org/10.3390/rs14225655  

   Gonçalves, Bento C.; Wethington, Michael; Lynch, Heather J. (November 2022, Remote Sensing)

   Pack-ice seals are key indicator species in the Southern Ocean. Their large size (2–4 m) and continent-wide distribution make them ideal candidates for monitoring programs via very-high-resolution satellite imagery. The sheer volume of imagery required, however, hampers our ability to rely on manual annotation alone. Here, we present SealNet 2.0, a fully automated approach to seal detection that couples a sea ice segmentation model to find potential seal habitats with an ensemble of semantic segmentation convolutional neural network models for seal detection. Our best ensemble attains 0.806 precision and 0.640 recall on an out-of-sample test dataset, surpassing two trained human observers. Built upon the original SealNet, it outperforms its predecessor by using annotation datasets focused on sea ice only, a comprehensive hyperparameter study leveraging substantial high-performance computing resources, and post-processing through regression head outputs and segmentation head logits at predicted seal locations. Even with a simplified version of our ensemble model, using AI predictions as a guide dramatically boosted the precision and recall of two human experts, showing potential as a training device for novice seal annotators. Like human observers, the performance of our automated approach deteriorates with terrain ruggedness, highlighting the need for statistical treatment to draw global population estimates from AI output. 

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