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Understanding transition pathways between meta-stable states in molecular systems is crucial to advance material design and drug discovery. However, unbiased molecular dynamics simulations are computationally infeasible due to the high energy barriers separating these states. Although recent machine learning techniques offer potential solutions, they are often limited to simple systems or rely on collective variables (CVs) derived from costly domain expertise. In this paper, we introduce a novel approach that trains diffusion path samplers (DPS) for transition path sampling (TPS) without the need for CVs. We recast the problem as an amortized sampling of the target path measure, minimizing the log-variance divergence between the path measure induced by our DPS and the target path measure. To ensure scalability for high-dimensional tasks, we introduce (1) a new off-policy training objective based on learning control variates with replay buffers and (2) a scale-based equivariant parameterization of the bias forces. We evaluate our approach, coined TPS-DPS, on a synthetic double-well potential and three peptides: Alanine Dipeptide, Polyproline Helix, and Chignolin. Results show that our approach produces more realistic and diverse transition pathways compared to existing baselines.

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Topology optimization is an essential tool in computational engineering, for example, to improve the design and efficiency of flow channels. At the same time, Ising machines, including digital or quantum annealers, have been used as efficient solvers for combinatorial optimization problems. Beyond combinatorial optimization, recent works have demonstrated applicability to other engineering tasks by tailoring corresponding problem formulations. In this study, we present a novel Ising machine formulation for computing design updates during topology optimization with the goal of minimizing dissipation energy in flow channels. We explore the potential of this approach to improve the efficiency and performance of the optimization process. To this end, we conduct experiments to study the impact of various factors within the novel formulation. Additionally, we compare it to a classical method using the number of optimization steps and the final values of the objective function as indicators of the time intensity of the optimization and the performance of the resulting designs, respectively. Our findings show that the proposed update strategy can accelerate the topology optimization process while producing comparable designs. However, it tends to be less exploratory, which may lead to lower performance of the designs. These results highlight the potential of incorporating Ising formulations for optimization tasks but also show their limitations when used to compute design updates in an iterative optimization process. In conclusion, this work provides an efficient alternative for design updates in topology optimization and enhances the understanding of integrating Ising machine formulations in engineering optimization.

Semi-supervised learning has received considerable attention for its potential to leverage abundant unlabeled data to enhance model robustness. Pseudo labeling is a widely used strategy in semi supervised learning. However, existing methods often suffer from noise contamination, which can undermine model performance. To tackle this challenge, we introduce a novel Synergy-Guided Regional Supervision of Pseudo Labels (SGRS-Net) framework. Built upon the mean teacher network, we employ a Mix Augmentation module to enhance the unlabeled data. By evaluating the synergy before and after augmentation, we strategically partition the pseudo labels into distinct regions. Additionally, we introduce a Region Loss Evaluation module to assess the loss across each delineated area. Extensive experiments conducted on the LA dataset have demonstrated superior performance over state-of-the-art techniques, underscoring the efficiency and practicality of our framework.

A substantial portion of distributed computing research is dedicated to terminating problems like consensus and similar agreement problems. However, non-terminating problems have been intensively studied in the context of self-stabilizing distributed algorithms, where processes may start from arbitrary initial states and can tolerate arbitrary transient faults. In between lie stabilizing problems, where the processes start from a well-defined initial state, but do not need to decide irrevocably and are allowed to change their decision finitely often until a stable decision is eventually reached. In this paper, we introduce the novel Delayed Lossy-Link (DLL) model, and the Lossy Iterated Immediate Snapshot Model (LIIS), for which we show stabilizing consensus to be impossible. The DLL model is introduced as a variant of the well-known Lossy-Link model, which admits silence periods of arbitrary but finite length. The LIIS model is a variant of the Iterated Immediate Snapshot (IIS), model which admits finite length periods of at most $f$ omission faults per layer. In particular, we show that stabilizing consensus is impossible even when $f=1$. Our results show that even in a model with very strong connectivity, namely, the Iterated Immediate Snapshot (IIS) model, a single omission fault per layer effectively disables stabilizing consensus. Furthermore, since the DLL model always has a perpetual broadcaster, the mere existence of a perpetual broadcaster, even in a crash-free setting, is not sufficient for solving stabilizing consensus, negatively answering the open question posed by Charron-Bost and Moran.

Large language models have driven significant progress in natural language processing, but their deployment requires substantial compute and memory resources. As models scale, compression techniques become essential for balancing model quality with computational efficiency. Structured pruning, which removes less critical components of the model, is a promising strategy for reducing complexity. However, one-shot pruning often results in significant quality degradation, particularly in tasks requiring multi-step reasoning. To recover lost quality, supervised fine-tuning (SFT) is commonly applied, but it can lead to catastrophic forgetting by shifting the model's learned data distribution. Therefore, addressing the degradation from both pruning and SFT is essential to preserve the original model's quality. In this work, we utilize self-data distilled fine-tuning to address these challenges. Our approach leverages the original, unpruned model to generate a distilled dataset that preserves semantic richness and mitigates catastrophic forgetting by maintaining alignment with the base model's knowledge. Empirically, we demonstrate that self-data distillation consistently outperforms standard SFT, improving average accuracy by up to 8% on the HuggingFace OpenLLM Leaderboard v1. Specifically, when pruning six decoder blocks on Llama3.1-8B Instruct (i.e., 32 to 26 layers, reducing the model size from 8.03B to 6.72B parameters), our method retains 91.2% of the original model's accuracy compared to 81.7% with SFT, while reducing real-world FLOPs by 16.3%. Furthermore, combining self-data distilled models through model merging yields enhanced quality retention. Additionally, leveraging these pruned models in speculative decoding increases token acceptance rates, thereby improving inference efficiency in applied settings.

Relation extraction as an important natural Language processing (NLP) task is to identify relations between named entities in text. Recently, graph convolutional networks over dependency trees have been widely used to capture syntactic features and achieved attractive performance. However, most existing dependency-based approaches ignore the positive influence of the words outside the dependency trees, sometimes conveying rich and useful information on relation extraction. In this paper, we propose a novel model, Entity-aware Self-attention Contextualized GCN (ESC-GCN), which efficiently incorporates syntactic structure of input sentences and semantic context of sequences. To be specific, relative position self-attention obtains the overall semantic pairwise correlation related to word position, and contextualized graph convolutional networks capture rich intra-sentence dependencies between words by adequately pruning operations. Furthermore, entity-aware attention layer dynamically selects which token is more decisive to make final relation prediction. In this way, our proposed model not only reduces the noisy impact from dependency trees, but also obtains easily-ignored entity-related semantic representation. Extensive experiments on various tasks demonstrate that our model achieves encouraging performance as compared to existing dependency-based and sequence-based models. Specially, our model excels in extracting relations between entities of long sentences.

Enterprise networks are becoming increasingly complex, posing challenges for traditional WANs in terms of scalability, management, and operational costs. Software Defined Networking (SDN) and its application in Wide Area Networks (SD-WAN) offer solutions by decoupling the control plane from the data plane, providing centralized management, enhanced flexibility, and automated provisioning. This research investigates the challenging application of SD-WAN to optimize traditional multisite enterprise networks. Experimental scenarios are designed in which SD-WAN is implemented on a traditional multi-site network topology with complex architecture, then followed by comprehensive evaluations of its performance across various critical aspects, including hardware status, transmission performance, and security.

Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to drug discovery.

Deep neural networks have revolutionized many machine learning tasks in power systems, ranging from pattern recognition to signal processing. The data in these tasks is typically represented in Euclidean domains. Nevertheless, there is an increasing number of applications in power systems, where data are collected from non-Euclidean domains and represented as the graph-structured data with high dimensional features and interdependency among nodes. The complexity of graph-structured data has brought significant challenges to the existing deep neural networks defined in Euclidean domains. Recently, many studies on extending deep neural networks for graph-structured data in power systems have emerged. In this paper, a comprehensive overview of graph neural networks (GNNs) in power systems is proposed. Specifically, several classical paradigms of GNNs structures (e.g., graph convolutional networks, graph recurrent neural networks, graph attention networks, graph generative networks, spatial-temporal graph convolutional networks, and hybrid forms of GNNs) are summarized, and key applications in power systems such as fault diagnosis, power prediction, power flow calculation, and data generation are reviewed in detail. Furthermore, main issues and some research trends about the applications of GNNs in power systems are discussed.

Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.

Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.

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