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1. Bayesian Optimization with Conformal Prediction Sets

   Stanton, S.; Maddox, W.; Wilson, A.G. (January 2023, Artificial Intelligence and Statistics)

   Bayesian optimization is a coherent, ubiquitous approach to decision-making under uncertainty, with applications including multi-arm bandits, active learning, and black-box optimization. Bayesian optimization selects decisions (i.e. objective function queries) with maximal expected utility with respect to the posterior distribution of a Bayesian model, which quantifies reducible, epistemic uncertainty about query outcomes. In practice, subjectively implausible outcomes can occur regularly for two reasons: 1) model misspecification and 2) covariate shift. Conformal prediction is an uncertainty quantification method with coverage guarantees even for misspecified models and a simple mechanism to correct for covariate shift. We propose conformal Bayesian optimization, which directs queries towards regions of search space where the model predictions have guaranteed validity, and investigate its behavior on a suite of black-box optimization tasks and tabular ranking tasks. In many cases we find that query coverage can be significantly improved without harming sample-efficiency. 

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2. Machine Learning-Enabled Optimization of Force Fields for Hydrofluorocarbons

   https://doi.org/10.1016/B978-0-323-85159-6.50208-6  

   Befort, B.J.; DeFever, R.S.; Maginn, E.J.; Dowling, A.W. (July 2022, Computing and computers)

   Yamashita, Y.; Kano, M. (Ed.)

   In this work surrogate assisted optimization is utilized to calibrate predictive molecular models, called force fields, used in molecular simulations to reproduce the liquid density of a hydrofluorocarbon refrigerant molecule. A previous calibration workflow which relied on Gaussian process regression models and large Latin hypercube samples to screen force field parameter space is extended to include Bayesian optimization methods to efficiently guide the search for force field parameters. In comparison to the previous work, the Bayesian-based calibration workflow finds a parameter set which results in a lower objective function value than the original workflow after evaluating approximately 50% fewer parameter sets. It is envisioned that this updated workflow will facilitate rapid force field optimization enabling screening of vast molecular design space. 

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3. Sensing and actuation are intricately connected in soft robotics, where contact may change actuator mechanics and robot behavior. To improve soft robotic control and performance, proprioception and contact sensors are needed to report robot state without altering actuation mechanics or introducing bulky, rigid components. For bioinspired McKibben-style fluidic actuators, prior work in sensing has focused on sensing the strain of the actuator by embedding sensors in the actuator bladder during fabrication, or by adhering sensors to the actuator surface after fabrication. However, material property mismatches between sensors and actuators can impede actuator performance, and many soft sensors available for use with fluidic actuators rely on costly or labor-intensive fabrication methods. Here, we demonstrate a low-cost and easy-to manufacture-tubular liquid metal strain sensor for use with soft actuators that can be used to detect actuator strain and contact between the actuator and external objects. The sensor is flexible, can be fabricated with commercial-off-the-shelf components, and can be easily integrated with existing soft actuators to supplement sensing, regardless of actuator shape or size. Furthermore, the soft tubular strain sensor exhibits low hysteresis and high sensitivity. The approach presented in this work provides a low-cost, soft sensing solution for broad application in soft robotics.

   Jackson, Clayton; Chardon, Matthieu; Wang, Y Curtis; Rudi, Johann; Tresch, Matthew; Heckman, Charles J; Quinn, Roger D (August 2023, Springer, Cham.)

   This work explored synaptic strengths in a computational neuroscience model of a controller for the hip joint of a rat which consists of Ia interneurons, Renshaw cells, and the associated motor neurons. This circuit has been referred to as the Canonical Motor Microcircuit (CMM). It is thought that the CMM acts to modulate motor neuron activity at the output stage. We first created a biomechanical model of a rat hindlimb consisting of a pelvis, femur, shin, foot, and flexor-extensor muscle pairs modeled with a Hill muscle model. We then modeled the CMM using non-spiking leaky-integrator neural models connected with conductance-based synapses. To tune the parameters in the network, we implemented an automated approach for parameter search using the Markov chain Monte Carlo (MCMC) method to solve a parameter estimation problem in a Bayesian inference framework. As opposed to traditional optimization techniques, the MCMC method identifies probability densities over the multidimensional space of parameters. This allows us to see a range of likely parameters that produce model outcomes consistent with animal data, determine if the distribution of likely parameters is uni- or multi-modal, as well as evaluate the significance and sensitivity of each parameter. This approach will allow for further analysis of the circuit, specifically, the function and significance of Ia feedback and Renshaw cells. 

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4. Model-Based Stochastic Fault Detection and Diagnosis of Lithium-Ion Batteries

   https://doi.org/10.3390/pr7010038  

   Son, Jeongeun; Du, Yuncheng (January 2019, Processes)

   The Lithium-ion battery (Li-ion) has become the dominant energy storage solution in many applications, such as hybrid electric and electric vehicles, due to its higher energy density and longer life cycle. For these applications, the battery should perform reliably and pose no safety threats. However, the performance of Li-ion batteries can be affected by abnormal thermal behaviors, defined as faults. It is essential to develop a reliable thermal management system to accurately predict and monitor thermal behavior of a Li-ion battery. Using the first-principle models of batteries, this work presents a stochastic fault detection and diagnosis (FDD) algorithm to identify two particular faults in Li-ion battery cells, using easily measured quantities such as temperatures. In addition, models used for FDD are typically derived from the underlying physical phenomena. To make a model tractable and useful, it is common to make simplifications during the development of the model, which may consequently introduce a mismatch between models and battery cells. Further, FDD algorithms can be affected by uncertainty, which may originate from either intrinsic time varying phenomena or model calibration with noisy data. A two-step FDD algorithm is developed in this work to correct a model of Li-ion battery cells and to identify faulty operations in a normal operating condition. An iterative optimization problem is proposed to correct the model by incorporating the errors between the measured quantities and model predictions, which is followed by an optimization-based FDD to provide a probabilistic description of the occurrence of possible faults, while taking the uncertainty into account. The two-step stochastic FDD algorithm is shown to be efficient in terms of the fault detection rate for both individual and simultaneous faults in Li-ion batteries, as compared to Monte Carlo (MC) simulations. 

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5. ADO-LLM: Analog Design Bayesian Optimization with In-Context Learning of Large Language Models

   https://doi.org/10.1145/3676536.3676816  

   Yin, Yuxuan; Wang, Yu; Xu, Boxun; Li, Peng (October 2024, 2024 ACM/IEEE International Conference on Computer-Aided Design)

   Analog circuit design requires substantial human expertise and involvement, which is a significant roadblock to design productivity. Bayesian Optimization (BO), a popular machine-learning-based optimization strategy, has been leveraged to automate analog design given its applicability across various circuit topologies and technologies. Traditional BO methods employ black-box Gaussian Process surrogate models and optimized labeled data queries to find optimization solutions by trading off between exploration and exploitation. However, the search for the optimal design solution in BO can be expensive from both a computational and data usage point of view, particularly for high-dimensional optimization problems. This paper presents ADO-LLM, the first work integrating large language models (LLMs) with Bayesian Optimization for analog design optimization. ADO-LLM leverages the LLM’s ability to infuse domain knowledge to rapidly generate viable design points to remedy BO's inefficiency in finding high-value design areas specifically under the limited design space coverage of the BO's probabilistic surrogate model. In the meantime, sampling of design points evaluated in the iterative BO process provides quality demonstrations for the LLM to generate high-quality design points while leveraging infused broad design knowledge. Furthermore, the diversity brought by BO's exploration enriches the contextual understanding of the LLM and allows it to more broadly search in the design space and prevent repetitive and redundant suggestions. We evaluate the proposed framework on two different types of analog circuits and demonstrate notable improvements in design efficiency and effectiveness. 

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