Identifying optimal collective variables to model transformations, using atomic-scale simulations, is a long-standing challenge. We propose a new method for the generation, optimization, and comparison of collective variables, which can be thought of as a data-driven generalization of the path collective variable concept. It consists in a kernel ridge regression of the committor probability, which encodes a transformation's progress. The resulting collective variable is one-dimensional, interpretable, and differentiable, making it appropriate for enhanced sampling simulations requiring biasing. We demonstrate the validity of the method on two different applications: a precipitation model, and the association of Li$^+$ and F$^-$ in water. For the former, we show that global descriptors such as the permutation invariant vector allow to reach an accuracy far from the one achieved \textit{via} simpler, more intuitive variables. For the latter, we show that information correlated with the transformation mechanism is contained in the first solvation shell only, and that inertial effects prevent the derivation of optimal collective variables from the atomic positions only.

Fault-tolerant deep learning accelerator is the basis for highly reliable deep learning processing and critical to deploy deep learning in safety-critical applications such as avionics and robotics. Since deep learning is known to be computing- and memory-intensive, traditional fault-tolerant approaches based on redundant computing will incur substantial overhead including power consumption and chip area. To this end, we propose to characterize deep learning vulnerability difference across both neurons and bits of each neuron, and leverage the vulnerability difference to enable selective protection of the deep learning processing components from the perspective of architecture layer and circuit layer respectively. At the same time, we observe the correlation between model quantization and bit protection overhead of the underlying processing elements of deep learning accelerators, and propose to reduce the bit protection overhead by adding additional quantization constrain without compromising the model accuracy. Finally, we employ Bayesian optimization strategy to co-optimize the correlated cross-layer design parameters at algorithm layer, architecture layer, and circuit layer to minimize the hardware resource consumption while fulfilling multiple user constraints including reliability, accuracy, and performance of the deep learning processing at the same time.

The increasing deployment of robots has significantly enhanced the automation levels across a wide and diverse range of industries. This paper investigates the automation challenges of laser-based dermatology procedures in the beauty industry; This group of related manipulation tasks involves delivering energy from a cosmetic laser onto the skin with repetitive patterns. To automate this procedure, we propose to use a robotic manipulator and endow it with the dexterity of a skilled dermatology practitioner through a learning-from-demonstration framework. To ensure that the cosmetic laser can properly deliver the energy onto the skin surface of an individual, we develop a novel structured prediction-based imitation learning algorithm with the merit of handling geometric constraints. Notably, our proposed algorithm effectively tackles the imitation challenges associated with quasi-periodic motions, a common feature of many laser-based cosmetic tasks. The conducted real-world experiments illustrate the performance of our robotic beautician in mimicking realistic dermatological procedures; Our new method is shown to not only replicate the rhythmic movements from the provided demonstrations but also to adapt the acquired skills to previously unseen scenarios and subjects.

Neural finite-state transducers (NFSTs) form an expressive family of neurosymbolic sequence transduction models. An NFST models each string pair as having been generated by a latent path in a finite-state transducer. As they are deep generative models, both training and inference of NFSTs require inference networks that approximate posterior distributions over such latent variables. In this paper, we focus on the resulting challenge of imputing the latent alignment path that explains a given pair of input and output strings (e.g., during training). We train three autoregressive approximate models for amortized inference of the path, which can then be used as proposal distributions for importance sampling. All three models perform lookahead. Our most sophisticated (and novel) model leverages the FST structure to consider the graph of future paths; unfortunately, we find that it loses out to the simpler approaches -- except on an artificial task that we concocted to confuse the simpler approaches.

Recent advances in constrained reinforcement learning (RL) have endowed reinforcement learning with certain safety guarantees. However, deploying existing constrained RL algorithms in continuous control tasks with general hard constraints remains challenging, particularly in those situations with non-convex hard constraints. Inspired by the generalized reduced gradient (GRG) algorithm, a classical constrained optimization technique, we propose a reduced policy optimization (RPO) algorithm that combines RL with GRG to address general hard constraints. RPO partitions actions into basic actions and nonbasic actions following the GRG method and outputs the basic actions via a policy network. Subsequently, RPO calculates the nonbasic actions by solving equations based on equality constraints using the obtained basic actions. The policy network is then updated by implicitly differentiating nonbasic actions with respect to basic actions. Additionally, we introduce an action projection procedure based on the reduced gradient and apply a modified Lagrangian relaxation technique to ensure inequality constraints are satisfied. To the best of our knowledge, RPO is the first attempt that introduces GRG to RL as a way of efficiently handling both equality and inequality hard constraints. It is worth noting that there is currently a lack of RL environments with complex hard constraints, which motivates us to develop three new benchmarks: two robotics manipulation tasks and a smart grid operation control task. With these benchmarks, RPO achieves better performance than previous constrained RL algorithms in terms of both cumulative reward and constraint violation. We believe RPO, along with the new benchmarks, will open up new opportunities for applying RL to real-world problems with complex constraints.

In this work, a novel Stackelberg game theoretic framework is proposed for trading energy bidirectionally between the demand-response (DR) aggregator and the prosumers. This formulation allows for flexible energy arbitrage and additional monetary rewards while ensuring that the prosumers' desired daily energy demand is met. Then, a scalable (linear with the number of prosumers), decentralized, privacy-preserving algorithm is proposed to find approximate equilibria with online sampling and learning of the prosumers' cumulative best response, which finds applications beyond this energy game. Moreover, cost bounds are provided on the quality of the approximate equilibrium solution. Finally, real data from the California day-ahead market and the UC Davis campus building energy demands are utilized to demonstrate the efficacy of the proposed framework and algorithm.

Our goal is a modern approach to answering questions via systematic reasoning where answers are supported by human interpretable proof trees grounded in an NL corpus of authoritative facts. Such a system would help alleviate the challenges of interpretability and hallucination with modern LMs, and the lack of grounding of current explanation methods (e.g., Chain-of-Thought). This paper proposes a new take on Prolog-based inference engines, where we replace handcrafted rules with a combination of neural language modeling, guided generation, and semiparametric dense retrieval. Our implementation, NELLIE, is the first system to demonstrate fully interpretable, end-to-end grounded QA as entailment tree proof search, going beyond earlier work explaining known-to-be-true facts from text. In experiments, NELLIE outperforms a similar-sized state-of-the-art reasoner [Tafjord et al., 2022] while producing knowledge-grounded explanations. We also find NELLIE can exploit both semi-structured and NL text corpora to guide reasoning. Together these suggest a new way to jointly reap the benefits of both modern neural methods and traditional symbolic reasoning.

Energy conservation in buildings is a paramount concern to combat greenhouse gas emissions and combat climate change. The efficient management of room occupancy, involving actions like lighting control and climate adjustment, is a pivotal strategy to curtail energy consumption. In contexts where surveillance technology isn't viable, non-intrusive sensors are employed to estimate room occupancy. In this study, we present a predictive framework for room occupancy that leverages a diverse set of machine learning models, with Random Forest consistently achieving the highest predictive accuracy. Notably, this dataset encompasses both temporal and spatial dimensions, revealing a wealth of information. Intriguingly, our framework demonstrates robust performance even in the absence of explicit temporal modeling. These findings underscore the remarkable predictive power of traditional machine learning models. The success can be attributed to the presence of feature redundancy, the simplicity of linear spatial and temporal patterns, and the advantages of high-frequency data sampling. While these results are compelling, it's essential to remain open to the possibility that explicitly modeling the temporal dimension could unlock deeper insights or further enhance predictive capabilities in specific scenarios. In summary, our research not only validates the effectiveness of our prediction framework for continuous and classification tasks but also underscores the potential for improvements through the inclusion of temporal aspects. The study highlights the promise of machine learning in shaping energy-efficient practices and room occupancy management.

Convex clustering is a modern method with both hierarchical and $k$-means clustering characteristics. Although convex clustering can capture complex clustering structures hidden in data, the existing convex clustering algorithms are not scalable to large data sets with sample sizes greater than several thousands. Moreover, it is known that convex clustering sometimes fails to produce a complete hierarchical clustering structure. This issue arises if clusters split up or the minimum number of possible clusters is larger than the desired number of clusters. In this paper, we propose convex clustering through majorization-minimization (CCMM) -- an iterative algorithm that uses cluster fusions and a highly efficient updating scheme derived using diagonal majorization. Additionally, we explore different strategies to ensure that the hierarchical clustering structure terminates in a single cluster. With a current desktop computer, CCMM efficiently solves convex clustering problems featuring over one million objects in seven-dimensional space, achieving a solution time of 51 seconds on average.

Graph neural networks (GNNs) have shown remarkable success in learning representations for graph-structured data. However, GNNs still face challenges in modeling complex phenomena that involve feature transportation. In this paper, we propose a novel GNN architecture inspired by Advection-Diffusion-Reaction systems, called ADR-GNN. Advection models feature transportation, while diffusion captures the local smoothing of features, and reaction represents the non-linear transformation between feature channels. We provide an analysis of the qualitative behavior of ADR-GNN, that shows the benefit of combining advection, diffusion, and reaction. To demonstrate its efficacy, we evaluate ADR-GNN on real-world node classification and spatio-temporal datasets, and show that it improves or offers competitive performance compared to state-of-the-art networks.