Data-driven automated laboratories, also called self-driving laboratories, can significantly accelerate molecular synthesis and materials discovery. A key technical challenge of fully autonomous and artificial intelligenceassisted laboratory design is to effectively collect and utilize data from multiple complex processes in order to inform future experimentation. One long-standing template for utilizing experimental and simulation data is the multiresponse surface methodology (RSM) [13], whereby initial data sets are gathered through design of experiments and then statistical models are built for each quantity of interest, analyzed, and hypothesis tested iteratively. In modern scientific and engineering settings, several common paradigms could be considered as specific implementations of this discovery framework, the most common of which are active learning and modelbased optimization techniques such as Bayesian optimization. To account for multiple competing criteria, we utilize an active learning framework based in multiobjective optimization, which utilizes surrogates (such as Gaussian processes), optimization solvers, and multicriteria data acquisition in a closed feedback loop.

Performance monitoring of machine learning (ML)-based risk prediction models in healthcare is complicated by the issue of confounding medical interventions (CMI): when an algorithm predicts a patient to be at high risk for an adverse event, clinicians are more likely to administer prophylactic treatment and alter the very target that the algorithm aims to predict. A simple approach is to ignore CMI and monitor only the untreated patients, whose outcomes remain unaltered. In general, ignoring CMI may inflate Type I error because (i) untreated patients disproportionally represent those with low predicted risk and (ii) evolution in both the model and clinician trust in the model can induce complex dependencies that violate standard assumptions. Nevertheless, we show that valid inference is still possible if one monitors conditional performance and if either conditional exchangeability or time-constant selection bias hold. Specifically, we develop a new score-based cumulative sum (CUSUM) monitoring procedure with dynamic control limits. Through simulations, we demonstrate the benefits of combining model updating with monitoring and investigate how over-trust in a prediction model may delay detection of performance deterioration. Finally, we illustrate how these monitoring methods can be used to detect calibration decay of an ML-based risk calculator for postoperative nausea and vomiting during the COVID-19 pandemic.

Ensuring safety is of paramount importance in physical human-robot interaction applications. This requires both adherence to safety constraints defined on the system state, as well as guaranteeing compliant behavior of the robot. If the underlying dynamical system is known exactly, the former can be addressed with the help of control barrier functions. The incorporation of elastic actuators in the robot's mechanical design can address the latter requirement. However, this elasticity can increase the complexity of the resulting system, leading to unmodeled dynamics, such that control barrier functions cannot directly ensure safety. In this paper, we mitigate this issue by learning the unknown dynamics using Gaussian process regression. By employing the model in a feedback linearizing control law, the safety conditions resulting from control barrier functions can be robustified to take into account model errors, while remaining feasible. In order to enforce them on-line, we formulate the derived safety conditions in the form of a second-order cone program. We demonstrate our proposed approach with simulations on a two-degree-of-freedom planar robot with elastic joints.

Penetration depth (PD) is essential for robotics due to its extensive applications in dynamic simulation, motion planning, haptic rendering, etc. The Expanding Polytope Algorithm (EPA) is the de facto standard for this problem, which estimates PD by expanding an inner polyhedral approximation of an implicit set. In this paper, we propose a novel optimization-based algorithm that incrementally estimates minimum penetration depth and its direction. One major advantage of our method is that it can be warm-started by exploiting the spatial and temporal coherence, which emerges naturally in many robotic applications (e.g., the temporal coherence between adjacent simulation time knots). As a result, our algorithm achieves substantial speedup -- we demonstrate it is 5-30x faster than EPA on several benchmarks. Moreover, our approach is built upon the same implicit geometry representation as EPA, which enables easy integration and deployment into existing software stacks. We also provide an open-source implementation for further evaluations and experiments.

We study automated intrusion response and formulate the interaction between an attacker and a defender as an optimal stopping game where attack and defense strategies evolve through reinforcement learning and self-play. The game-theoretic modeling enables us to find defender strategies that are effective against a dynamic attacker, i.e. an attacker that adapts its strategy in response to the defender strategy. Further, the optimal stopping formulation allows us to prove that optimal strategies have threshold properties. To obtain near-optimal defender strategies, we develop Threshold Fictitious Self-Play (T-FP), a fictitious self-play algorithm that learns Nash equilibria through stochastic approximation. We show that T-FP outperforms a state-of-the-art algorithm for our use case. The experimental part of this investigation includes two systems: a simulation system where defender strategies are incrementally learned and an emulation system where statistics are collected that drive simulation runs and where learned strategies are evaluated. We argue that this approach can produce effective defender strategies for a practical IT infrastructure.

Developed by OpenAI, ChatGPT (Conditional Generative Pre-trained Transformer) is an artificial intelligence technology that is fine-tuned using supervised machine learning and reinforcement learning techniques, allowing a computer to generate natural language conversation fully autonomously. ChatGPT is built on the transformer architecture and trained on millions of conversations from various sources. The system combines the power of pre-trained deep learning models with a programmability layer to provide a strong base for generating natural language conversations. In this study, after reviewing the existing literature, we examine the applications, opportunities, and threats of ChatGPT in 10 main domains, providing detailed examples for the business and industry as well as education. We also conducted an experimental study, checking the effectiveness and comparing the performances of GPT-3.5 and GPT-4, and found that the latter performs significantly better. Despite its exceptional ability to generate natural-sounding responses, the authors believe that ChatGPT does not possess the same level of understanding, empathy, and creativity as a human and cannot fully replace them in most situations.

We present an efficient machine learning (ML) algorithm for predicting any unknown quantum process $\mathcal{E}$ over $n$ qubits. For a wide range of distributions $\mathcal{D}$ on arbitrary $n$-qubit states, we show that this ML algorithm can learn to predict any local property of the output from the unknown process~$\mathcal{E}$, with a small average error over input states drawn from $\mathcal{D}$. The ML algorithm is computationally efficient even when the unknown process is a quantum circuit with exponentially many gates. Our algorithm combines efficient procedures for learning properties of an unknown state and for learning a low-degree approximation to an unknown observable. The analysis hinges on proving new norm inequalities, including a quantum analogue of the classical Bohnenblust-Hille inequality, which we derive by giving an improved algorithm for optimizing local Hamiltonians. Numerical experiments on predicting quantum dynamics with evolution time up to $10^6$ and system size up to $50$ qubits corroborate our proof. Overall, our results highlight the potential for ML models to predict the output of complex quantum dynamics much faster than the time needed to run the process itself.

We propose to integrate weapon system features (such as weapon system manufacturer, deployment time and location, storage time and location, etc.) into a parameterized Cox-Weibull [1] reliability model via a neural network, like DeepSurv [2], to improve predictive maintenance. In parallel, we develop an alternative Bayesian model by parameterizing the Weibull parameters with a neural network and employing dropout methods such as Monte-Carlo (MC)-dropout for comparative purposes. Due to data collection procedures in weapon system testing we employ a novel interval-censored log-likelihood which incorporates Monte-Carlo Markov Chain (MCMC) [3] sampling of the Weibull parameters during gradient descent optimization. We compare classification metrics such as receiver operator curve (ROC) area under the curve (AUC), precision-recall (PR) AUC, and F scores to show our model generally outperforms traditional powerful models such as XGBoost and the current standard conditional Weibull probability density estimation model.

Explainability in yield prediction helps us fully explore the potential of machine learning models that are already able to achieve high accuracy for a variety of yield prediction scenarios. The data included for the prediction of yields are intricate and the models are often difficult to understand. However, understanding the models can be simplified by using natural groupings of the input features. Grouping can be achieved, for example, by the time the features are captured or by the sensor used to do so. The state-of-the-art for interpreting machine learning models is currently defined by the game-theoretic approach of Shapley values. To handle groups of features, the calculated Shapley values are typically added together, ignoring the theoretical limitations of this approach. We explain the concept of Shapley values directly computed for predefined groups of features and introduce an algorithm to compute them efficiently on tree structures. We provide a blueprint for designing swarm plots that combine many local explanations for global understanding. Extensive evaluation of two different yield prediction problems shows the worth of our approach and demonstrates how we can enable a better understanding of yield prediction models in the future, ultimately leading to mutual enrichment of research and application.

Optimal maintenance of sensor nodes in a Wireless Rechargeable Sensor Network (WRSN) requires effective scheduling of power delivery vehicles by solving the Charging Scheduling Problem (CSP). Deploying Unmanned Aerial Vehicles (UAVs) as mobile chargers has emerged as a promising solution due to their mobility and flexibility. The CSP can be formulated as a Mixed-Integer Non-Linear Programming problem whose optimization objective is maximizing the recharged energy of sensor nodes within the UAV battery constraint. While many studies have demonstrated satisfactory performance of heuristic algorithms in addressing specific routing problems, few studies explore online updating (i.e., mission re-planning `on the fly') in the CSP context. Here we present a new offline and online mission planner leveraging a first-principles power consumption model that uses real-time state information and environmental information. The planner, namely Rapid Online Metaheuristic-based Planner (ROMP), supplements solutions from a Guided Local Search (GLS) with our Context-aware Black Hole Algorithm. Our results demonstrate that ROMP outperforms GLS in most cases tested. We developed and proposed FastROMP to speed up the online mission (re-)planning algorithm by introducing a new online adjustment operator that uses the latest state information as input, eliminating the need for re-initialization. FastROMP not only provides a better quality route, but it also significantly reduces computational time. The reduction ranges from 39.57% in sparse deployment to 93.3% in denser deployments.