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In molecular dynamics (MD) simulations, rare events, such as protein folding, are typically studied by means of enhanced sampling techniques, most of which rely on the definition of a collective variable (CV) along which the acceleration occurs. Obtaining an expressive CV is crucial, but often hindered by the lack of information about the particular event, e.g., the transition from unfolded to folded conformation. We propose a simulation-free data augmentation strategy using physics-inspired metrics to generate geodesic interpolations resembling protein folding transitions, thereby improving sampling efficiency without true transition state samples. Leveraging interpolation progress parameters, we introduce a regression-based learning scheme for CV models, which outperforms classifier-based methods when transition state data is limited and noisy

Extremely large aperture arrays can enable unprecedented spatial multiplexing in beyond 5G systems due to their extremely narrow beamfocusing capabilities. However, acquiring the spatial correlation matrix to enable efficient channel estimation is a complex task due to the vast number of antenna dimensions. Recently, a new estimation method called the "reduced-subspace least squares (RS-LS) estimator" has been proposed for densely packed arrays. This method relies solely on the geometry of the array to limit the estimation resources. In this paper, we address a gap in the existing literature by deriving the average spectral efficiency for a certain distribution of user equipments (UEs) and a lower bound on it when using the RS-LS estimator. This bound is determined by the channel gain and the statistics of the normalized spatial correlation matrices of potential UEs but, importantly, does not require knowledge of a specific UE's spatial correlation matrix. We establish that there exists a pilot length that maximizes this expression. Additionally, we derive an approximate expression for the optimal pilot length under low signal-to-noise ratio (SNR) conditions. Simulation results validate the tightness of the derived lower bound and the effectiveness of using the optimized pilot length.

Modeling the correlations among errors is closely associated with how accurately the model can quantify predictive uncertainty in probabilistic time series forecasting. Recent multivariate models have made significant progress in accounting for contemporaneous correlations among errors, while a common assumption on these errors is that they are temporally independent for the sake of statistical simplicity. However, real-world observations often deviate from this assumption, since errors usually exhibit substantial autocorrelation due to various factors such as the exclusion of temporally correlated covariates. In this work, we propose an efficient method, based on a low-rank-plus-diagonal parameterization of the covariance matrix, which can effectively characterize the autocorrelation of errors. The proposed method possesses several desirable properties: the complexity does not scale with the number of time series, the resulting covariance can be used for calibrating predictions, and it can seamlessly integrate with any model with Gaussian-distributed errors. We empirically demonstrate these properties using two distinct neural forecasting models -- GPVar and Transformer. Our experimental results confirm the effectiveness of our method in enhancing predictive accuracy and the quality of uncertainty quantification on multiple real-world datasets.

Machine unlearning has emerged as a new paradigm to deliberately forget data samples from a given model in order to adhere to stringent regulations. However, existing machine unlearning methods have been primarily focused on classification models, leaving the landscape of unlearning for generative models relatively unexplored. This paper serves as a bridge, addressing the gap by providing a unifying framework of machine unlearning for image-to-image generative models. Within this framework, we propose a computationally-efficient algorithm, underpinned by rigorous theoretical analysis, that demonstrates negligible performance degradation on the retain samples, while effectively removing the information from the forget samples. Empirical studies on two large-scale datasets, ImageNet-1K and Places-365, further show that our algorithm does not rely on the availability of the retain samples, which further complies with data retention policy. To our best knowledge, this work is the first that represents systemic, theoretical, empirical explorations of machine unlearning specifically tailored for image-to-image generative models. Our code is available at //github.com/jpmorganchase/l2l-generator-unlearning.

Quantum computing holds immense potential for solving classically intractable problems by leveraging the unique properties of quantum mechanics. The scalability of quantum architectures remains a significant challenge. Multi-core quantum architectures are proposed to solve the scalability problem, arising a new set of challenges in hardware, communications and compilation, among others. One of these challenges is to adapt a quantum algorithm to fit within the different cores of the quantum computer. This paper presents a novel approach for circuit partitioning using Deep Reinforcement Learning, contributing to the advancement of both quantum computing and graph partitioning. This work is the first step in integrating Deep Reinforcement Learning techniques into Quantum Circuit Mapping, opening the door to a new paradigm of solutions to such problems.

Translational distance-based knowledge graph embedding has shown progressive improvements on the link prediction task, from TransE to the latest state-of-the-art RotatE. However, N-1, 1-N and N-N predictions still remain challenging. In this work, we propose a novel translational distance-based approach for knowledge graph link prediction. The proposed method includes two-folds, first we extend the RotatE from 2D complex domain to high dimension space with orthogonal transforms to model relations for better modeling capacity. Second, the graph context is explicitly modeled via two directed context representations. These context representations are used as part of the distance scoring function to measure the plausibility of the triples during training and inference. The proposed approach effectively improves prediction accuracy on the difficult N-1, 1-N and N-N cases for knowledge graph link prediction task. The experimental results show that it achieves better performance on two benchmark data sets compared to the baseline RotatE, especially on data set (FB15k-237) with many high in-degree connection nodes.

Video captioning is a challenging task that requires a deep understanding of visual scenes. State-of-the-art methods generate captions using either scene-level or object-level information but without explicitly modeling object interactions. Thus, they often fail to make visually grounded predictions, and are sensitive to spurious correlations. In this paper, we propose a novel spatio-temporal graph model for video captioning that exploits object interactions in space and time. Our model builds interpretable links and is able to provide explicit visual grounding. To avoid unstable performance caused by the variable number of objects, we further propose an object-aware knowledge distillation mechanism, in which local object information is used to regularize global scene features. We demonstrate the efficacy of our approach through extensive experiments on two benchmarks, showing our approach yields competitive performance with interpretable predictions.

It is important to detect anomalous inputs when deploying machine learning systems. The use of larger and more complex inputs in deep learning magnifies the difficulty of distinguishing between anomalous and in-distribution examples. At the same time, diverse image and text data are available in enormous quantities. We propose leveraging these data to improve deep anomaly detection by training anomaly detectors against an auxiliary dataset of outliers, an approach we call Outlier Exposure (OE). This enables anomaly detectors to generalize and detect unseen anomalies. In extensive experiments on natural language processing and small- and large-scale vision tasks, we find that Outlier Exposure significantly improves detection performance. We also observe that cutting-edge generative models trained on CIFAR-10 may assign higher likelihoods to SVHN images than to CIFAR-10 images; we use OE to mitigate this issue. We also analyze the flexibility and robustness of Outlier Exposure, and identify characteristics of the auxiliary dataset that improve performance.

We propose a new method for event extraction (EE) task based on an imitation learning framework, specifically, inverse reinforcement learning (IRL) via generative adversarial network (GAN). The GAN estimates proper rewards according to the difference between the actions committed by the expert (or ground truth) and the agent among complicated states in the environment. EE task benefits from these dynamic rewards because instances and labels yield to various extents of difficulty and the gains are expected to be diverse -- e.g., an ambiguous but correctly detected trigger or argument should receive high gains -- while the traditional RL models usually neglect such differences and pay equal attention on all instances. Moreover, our experiments also demonstrate that the proposed framework outperforms state-of-the-art methods, without explicit feature engineering.