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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

Neural Style Transfer (NST) refers to a class of algorithms able to manipulate an element, most often images, to adopt the appearance or style of another one. Each element is defined as a combination of Content and Style: the Content can be conceptually defined as the what and the Style as the how of said element. In this context, we propose a custom NST framework for transferring a set of styles to the motion of a robotic manipulator, e.g., the same robotic task can be carried out in an angry, happy, calm, or sad way. An autoencoder architecture extracts and defines the Content and the Style of the target robot motions. A Twin Delayed Deep Deterministic Policy Gradient (TD3) network generates the robot control policy using the loss defined by the autoencoder. The proposed Neural Policy Style Transfer TD3 (NPST3) alters the robot motion by introducing the trained style. Such an approach can be implemented either offline, for carrying out autonomous robot motions in dynamic environments, or online, for adapting at runtime the style of a teleoperated robot. The considered styles can be learned online from human demonstrations. We carried out an evaluation with human subjects enrolling 73 volunteers, asking them to recognize the style behind some representative robotic motions. Results show a good recognition rate, proving that it is possible to convey different styles to a robot using this approach.

We present a simple argument using Promise Theory and dimensional analysis for the Dunbar scaling hierarchy, supported by recent data from group formation in Wikipedia editing. We show how the assumption of a common priority seeds group alignment until the costs associated with attending to the group outweigh the benefits in a detailed balance scenario. Subject to partial efficiency of implementing promised intentions, we can reproduce a series of compatible rates that balance growth with entropy.

Simultaneous localisation and mapping (SLAM) algorithms are commonly used in robotic systems for learning maps of novel environments. Brains also appear to learn maps, but the mechanisms are not known and it is unclear how to infer these maps from neural activity data. We present BrainSLAM; a method for performing SLAM using only population activity (local field potential, LFP) data simultaneously recorded from three brain regions in rats: hippocampus, prefrontal cortex, and parietal cortex. This system uses a convolutional neural network (CNN) to decode velocity and familiarity information from wavelet scalograms of neural local field potential data recorded from rats as they navigate a 2D maze. The CNN's output drives a RatSLAM-inspired architecture, powering an attractor network which performs path integration plus a separate system which performs `loop closure' (detecting previously visited locations and correcting map aliasing errors). Together, these three components can construct faithful representations of the environment while simultaneously tracking the animal's location. This is the first demonstration of inference of a spatial map from brain recordings. Our findings expand SLAM to a new modality, enabling a new method of mapping environments and facilitating a better understanding of the role of cognitive maps in navigation and decision making.

Primal-dual methods have a natural application in Safe Reinforcement Learning (SRL), posed as a constrained policy optimization problem. In practice however, applying primal-dual methods to SRL is challenging, due to the inter-dependency of the learning rate (LR) and Lagrangian multipliers (dual variables) each time an embedded unconstrained RL problem is solved. In this paper, we propose, analyze and evaluate adaptive primal-dual (APD) methods for SRL, where two adaptive LRs are adjusted to the Lagrangian multipliers so as to optimize the policy in each iteration. We theoretically establish the convergence, optimality and feasibility of the APD algorithm. Finally, we conduct numerical evaluation of the practical APD algorithm with four well-known environments in Bullet-Safey-Gym employing two state-of-the-art SRL algorithms: PPO-Lagrangian and DDPG-Lagrangian. All experiments show that the practical APD algorithm outperforms (or achieves comparable performance) and attains more stable training than the constant LR cases. Additionally, we substantiate the robustness of selecting the two adaptive LRs by empirical evidence.

This work considers the non-interactive source simulation problem (NISS). In the standard NISS scenario, a pair of distributed agents, Alice and Bob, observe a distributed binary memoryless source $(X^d,Y^d)$ generated based on joint distribution $P_{X,Y}$. The agents wish to produce a pair of discrete random variables $(U_d,V_d)$ with joint distribution $P_{U_d,V_d}$, such that $P_{U_d,V_d}$ converges in total variation distance to a target distribution $Q_{U,V}$. Two variations of the standard NISS scenario are considered. In the first variation, in addition to $(X^d,Y^d)$ the agents have access to a shared Bell state. The agents each measure their respective state, using a measurement of their choice, and use its classical output along with $(X^d,Y^d)$ to simulate the target distribution. This scenario is called the entanglement-assisted NISS (EA-NISS). In the second variation, the agents have access to a classical common random bit $Z$, in addition to $(X^d,Y^d)$. This scenario is called the classical common randomness NISS (CR-NISS). It is shown that for binary-output NISS scenarios, the set of feasible distributions for EA-NISS and CR-NISS are equal with each other. Hence, there is not quantum advantage in these EA-NISS scenarios. For non-binary output NISS scenarios, it is shown through an example that there are distributions that are feasible in EA-NISS but not in CR-NISS. This shows that there is a quantum advantage in non-binary output EA-NISS.

Graph Neural Networks (GNNs) have shown promising results on a broad spectrum of applications. Most empirical studies of GNNs directly take the observed graph as input, assuming the observed structure perfectly depicts the accurate and complete relations between nodes. However, graphs in the real world are inevitably noisy or incomplete, which could even exacerbate the quality of graph representations. In this work, we propose a novel Variational Information Bottleneck guided Graph Structure Learning framework, namely VIB-GSL, in the perspective of information theory. VIB-GSL advances the Information Bottleneck (IB) principle for graph structure learning, providing a more elegant and universal framework for mining underlying task-relevant relations. VIB-GSL learns an informative and compressive graph structure to distill the actionable information for specific downstream tasks. VIB-GSL deduces a variational approximation for irregular graph data to form a tractable IB objective function, which facilitates training stability. Extensive experimental results demonstrate that the superior effectiveness and robustness of VIB-GSL.

As an effective strategy, data augmentation (DA) alleviates data scarcity scenarios where deep learning techniques may fail. It is widely applied in computer vision then introduced to natural language processing and achieves improvements in many tasks. One of the main focuses of the DA methods is to improve the diversity of training data, thereby helping the model to better generalize to unseen testing data. In this survey, we frame DA methods into three categories based on the diversity of augmented data, including paraphrasing, noising, and sampling. Our paper sets out to analyze DA methods in detail according to the above categories. Further, we also introduce their applications in NLP tasks as well as the challenges.

Named entity recognition (NER) is the task to identify text spans that mention named entities, and to classify them into predefined categories such as person, location, organization etc. NER serves as the basis for a variety of natural language applications such as question answering, text summarization, and machine translation. Although early NER systems are successful in producing decent recognition accuracy, they often require much human effort in carefully designing rules or features. In recent years, deep learning, empowered by continuous real-valued vector representations and semantic composition through nonlinear processing, has been employed in NER systems, yielding stat-of-the-art performance. In this paper, we provide a comprehensive review on existing deep learning techniques for NER. We first introduce NER resources, including tagged NER corpora and off-the-shelf NER tools. Then, we systematically categorize existing works based on a taxonomy along three axes: distributed representations for input, context encoder, and tag decoder. Next, we survey the most representative methods for recent applied techniques of deep learning in new NER problem settings and applications. Finally, we present readers with the challenges faced by NER systems and outline future directions in this area.

We introduce a multi-task setup of identifying and classifying entities, relations, and coreference clusters in scientific articles. We create SciERC, a dataset that includes annotations for all three tasks and develop a unified framework called Scientific Information Extractor (SciIE) for with shared span representations. The multi-task setup reduces cascading errors between tasks and leverages cross-sentence relations through coreference links. Experiments show that our multi-task model outperforms previous models in scientific information extraction without using any domain-specific features. We further show that the framework supports construction of a scientific knowledge graph, which we use to analyze information in scientific literature.