In recent years, the prediction of quantum mechanical observables with machine learning methods has become increasingly popular. Message-passing neural networks (MPNNs) solve this task by constructing atomic representations, from which the properties of interest are predicted. Here, we introduce a method to automatically identify chemical moieties (molecular building blocks) from such representations, enabling a variety of applications beyond property prediction, which otherwise rely on expert knowledge. The required representation can either be provided by a pretrained MPNN, or learned from scratch using only structural information. Beyond the data-driven design of molecular fingerprints, the versatility of our approach is demonstrated by enabling the selection of representative entries in chemical databases, the automatic construction of coarse-grained force fields, as well as the identification of reaction coordinates.

Artificial Intelligence (AI) is about making computers that do the sorts of things that minds can do, and as we progress towards this goal, we tend to increasingly delegate human tasks to machines. However, AI systems usually do these tasks with an unusual imbalance of insight and understanding: new, deeper insights are present, yet many important qualities that a human mind would have previously brought to the activity are utterly absent. Therefore, it is crucial to ask which features of minds have we replicated, which are missing, and if that matters. One core feature that humans bring to tasks, when dealing with the ambiguity, emergent knowledge, and social context presented by the world, is reflection. Yet this capability is utterly missing from current mainstream AI. In this paper we ask what reflective AI might look like. Then, drawing on notions of reflection in complex systems, cognitive science, and agents, we sketch an architecture for reflective AI agents, and highlight ways forward.

In this paper, we propose shot optimization method for QML models at the expense of minimal impact on model performance. We use classification task as a test case for MNIST and FMNIST datasets using a hybrid quantum-classical QML model. First, we sweep the number of shots for short and full versions of the dataset. We observe that training the full version provides 5-6% higher testing accuracy than short version of dataset with up to 10X higher number of shots for training. Therefore, one can reduce the dataset size to accelerate the training time. Next, we propose adaptive shot allocation on short version dataset to optimize the number of shots over training epochs and evaluate the impact on classification accuracy. We use a (a) linear function where the number of shots reduce linearly with epochs, and (b) step function where the number of shots reduce in step with epochs. We note around 0.01 increase in loss and around 4% (1%) reduction in testing accuracy for reduction in shots by up to 100X (10X) for linear (step) shot function compared to conventional constant shot function for MNIST dataset, and 0.05 increase in loss and around 5-7% (5-7%) reduction in testing accuracy with similar reduction in shots using linear (step) shot function on FMNIST dataset. For comparison, we also use the proposed shot optimization methods to perform ground state energy estimation of different molecules and observe that step function gives the best and most stable ground state energy prediction at 1000X less number of shots.

The discussion around the problematic practice of gendering humanoid robots has risen to the foreground in the last few years. To lay the basis for a thorough understanding of how robot's "gender" has been understood within the Human-Robot Interaction (HRI) community - i.e., how it has been manipulated, in which contexts, and which effects it has yield on people's perceptions and interactions with robots - we performed a scoping review of the literature. We identified 553 papers relevant for our review retrieved from 5 different databases. The final sample of reviewed papers included 35 papers written between 2005 and 2021, which involved a total of 3902 participants. In this article, we thoroughly summarize these papers by reporting information about their objectives and assumptions on gender (i.e., definitions and reasons to manipulate gender), their manipulation of robot's "gender" (i.e., gender cues and manipulation checks), their experimental designs (e.g., demographics of participants, employed robots), and their results (i.e., main and interaction effects). The review reveals that robot's "gender" does not affect crucial constructs for the HRI, such as likability and acceptance, but rather bears its strongest effect on stereotyping. We leverage our different epistemological backgrounds in Social Robotics and Gender Studies to provide a comprehensive interdisciplinary perspective on the results of the review and suggest ways to move forward in the field of HRI.

Model distillation has been a popular method for producing interpretable machine learning. It uses an interpretable "student" model to mimic the predictions made by the black box "teacher" model. However, when the student model is sensitive to the variability of the data sets used for training even when keeping the teacher fixed, the corresponded interpretation is not reliable. Existing strategies stabilize model distillation by checking whether a large enough corpus of pseudo-data is generated to reliably reproduce student models, but methods to do so have so far been developed for a specific student model. In this paper, we develop a generic approach for stable model distillation based on central limit theorem for the average loss. We start with a collection of candidate student models and search for candidates that reasonably agree with the teacher. Then we construct a multiple testing framework to select a corpus size such that the consistent student model would be selected under different pseudo samples. We demonstrate the application of our proposed approach on three commonly used intelligible models: decision trees, falling rule lists and symbolic regression. Finally, we conduct simulation experiments on Mammographic Mass and Breast Cancer datasets and illustrate the testing procedure throughout a theoretical analysis with Markov process. The code is publicly available at https://github.com/yunzhe-zhou/GenericDistillation.

We study online learning in episodic constrained Markov decision processes (CMDPs), where the goal of the learner is to collect as much reward as possible over the episodes, while guaranteeing that some long-term constraints are satisfied during the learning process. Rewards and constraints can be selected either stochastically or adversarially, and the transition function is not known to the learner. While online learning in classical unconstrained MDPs has received considerable attention over the last years, the setting of CMDPs is still largely unexplored. This is surprising, since in real-world applications, such as, e.g., autonomous driving, automated bidding, and recommender systems, there are usually additional constraints and specifications that an agent has to obey during the learning process. In this paper, we provide the first best-of-both-worlds algorithm for CMDPs with long-term constraints. Our algorithm is capable of handling settings in which rewards and constraints are selected either stochastically or adversarially, without requiring any knowledge of the underling process. Moreover, our algorithm matches state-of-the-art regret and constraint violation bounds for settings in which constraints are selected stochastically, while it is the first to provide guarantees in the case in which they are chosen adversarially.

Modern representation learning methods often struggle to adapt quickly under non-stationarity because they suffer from catastrophic forgetting and decaying plasticity. Such problems prevent learners from fast adaptation since they may forget useful features or have difficulty learning new ones. Hence, these methods are rendered ineffective for continual learning. This paper proposes Utility-based Perturbed Gradient Descent (UPGD), an online learning algorithm well-suited for continual learning agents. UPGD protects useful weights or features from forgetting and perturbs less useful ones based on their utilities. Our empirical results show that UPGD helps reduce forgetting and maintain plasticity, enabling modern representation learning methods to work effectively in continual learning.

Objective technical skill assessment is crucial for effective training of new surgeons in robot-assisted surgery. With advancements in surgical training programs in both physical and virtual environments, it is imperative to develop generalizable methods for automatically assessing skills. In this paper, we propose a novel approach for skill assessment by transferring domain knowledge from labeled kinematic data to unlabeled data. Our approach leverages labeled data from common surgical training tasks such as Suturing, Needle Passing, and Knot Tying to jointly train a model with both labeled and unlabeled data. Pseudo labels are generated for the unlabeled data through an iterative manner that incorporates uncertainty estimation to ensure accurate labeling. We evaluate our method on a virtual reality simulated training task (Ring Transfer) using data from the da Vinci Research Kit (dVRK). The results show that trainees with robotic assistance have significantly higher expert probability compared to these without any assistance, p < 0.05, which aligns with previous studies showing the benefits of robotic assistance in improving training proficiency. Our method offers a significant advantage over other existing works as it does not require manual labeling or prior knowledge of the surgical training task for robot-assisted surgery.

In machine learning, training data often capture the behaviour of multiple subgroups of some underlying human population. This behaviour can often be modelled as observations of an unknown dynamical system with an unobserved state. When the training data for the subgroups are not controlled carefully, however, under-representation bias arises. To counter under-representation bias, we introduce two natural notions of fairness in timeseries forecasting problems: subgroup fairness and instantaneous fairness. These notion extend predictive parity to the learning of dynamical systems. We also show globally convergent methods for the fairness-constrained learning problems using hierarchies of convexifications of non-commutative polynomial optimisation problems. We also show that by exploiting sparsity in the convexifications, we can reduce the run time of our methods considerably. Our empirical results on a biased data set motivated by insurance applications and the well-known COMPAS data set demonstrate the efficacy of our methods.

Emanuelle Burton, Judy Goldsmith, Nicholas Mattei, Cory Siler and Sara-Jo Swiatek are the authors of a new book entitled: Computing and Technology Ethics: Engaging Through Science Fiction. We caught up with them to find out more about the book, what it covers, and what inspired them to use science fiction as a tool to teach about ethics. In addition to the content chapters there is a science fiction anthology at the end of the book containing 12 stories from contemporary authors including Ken Liu, T.C. Boyle, Elizabeth Bear, Paolo Bacigalupi, and Rebecca Roanhorse. The book also provides Story Frames for each story that includes an introduction and reflection questions that tie the story, the characters, and their choices to the ethical frameworks. Each of these stories is anchored in multiple places in the content chapters through what we call Story Points where that story picks up on themes and/or ideas from the chapter.