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In nonmetallic crystals, heat is transported by phonons of different frequencies, each contributing differently to the overall heat flux spectrum. In this study, we demonstrate a significant redistribution of heat flux among phonon frequencies when phonons transmit across the interface between dissimilar solids. This redistribution arises from the natural tendency of phononic heat to re-establish the equilibrium distribution characteristic of the material through which it propagates. Remarkably, while the heat flux spectra of dissimilar solids are typically distinct in their bulk forms, they can become nearly identical in superlattices or sandwich structures where the layer thicknesses are smaller than the phonon mean free paths. This phenomenon reflects that the redistribution of heat among phonon frequencies to the equilibrium distribution does not occur instantaneously at the interface, rather it develops over some time and distance.

Creating promotional posts on social platforms enables everyday users to disseminate their creative outcomes, engage in community exchanges, or generate additional income from micro-businesses. However, creating eye-catching posts combining both original, appealing images and articulate, effective captions can be rather challenging and time-consuming for everyday users who are mostly design novices. We propose Influen, an interactive tool to assist novice creators in crafting high-quality promotional post designs, achieving quick design ideation and unencumbered content creation through AI. Within Influencer, we contribute a multi-dimensional recommendation framework that allows users to intuitively generate new ideas through example-based image and caption recommendation. Further, Influencer implements a holistic promotional post design system that supports context-aware image and caption exploration considering brand messages and user-specified design constraints, flexible fusion of various images and captions, and a mind-map-like layout for thinking tracking and post-recording. We evaluated Influencer with 12 design enthusiasts through an in-lab user study by comparing it to a baseline combining Google Search + Figma. Quantitative and qualitative results demonstrate that \sysname{} is effective in assisting design novices to generate ideas as well as creative and diverse promotional posts with user-friendly interaction., Comment: 18 pages

Large language models (LLMs) have demonstrated strong capabilities in solving a wide range of programming tasks. However, LLMs have rarely been explored for code optimization. In this paper, we explore code optimization with a focus on performance enhancement, specifically aiming to optimize code for minimal execution time. The recently proposed first PIE dataset for performance optimization constructs program optimization pairs based on iterative submissions from the same programmer for the same problem. However, this approach restricts LLMs to local performance improvements, neglecting global algorithmic innovation. Therefore, we adopt a completely different perspective by reconstructing the optimization pairs into a problem-oriented approach. This allows for the integration of various ingenious ideas from different programmers tackling the same problem. Experimental results demonstrate that adapting LLMs to problem-oriented optimization pairs significantly enhances their optimization capabilities. Meanwhile, we identified performance bottlenecks within the problem-oriented perspective. By employing model merge, we further overcame bottlenecks and ultimately elevated the program optimization ratio ($51.76\%\rightarrow76.65\%$) and speedup ($2.65\times\rightarrow5.09\times$) to new levels.

Graph Transformers, which incorporate self-attention and positional encoding, have recently emerged as a powerful architecture for various graph learning tasks. Despite their impressive performance, the complex non-convex interactions across layers and the recursive graph structure have made it challenging to establish a theoretical foundation for learning and generalization. This study introduces the first theoretical investigation of a shallow Graph Transformer for semi-supervised node classification, comprising a self-attention layer with relative positional encoding and a two-layer perceptron. Focusing on a graph data model with discriminative nodes that determine node labels and non-discriminative nodes that are class-irrelevant, we characterize the sample complexity required to achieve a desirable generalization error by training with stochastic gradient descent (SGD). This paper provides the quantitative characterization of the sample complexity and number of iterations for convergence dependent on the fraction of discriminative nodes, the dominant patterns, and the initial model errors. Furthermore, we demonstrate that self-attention and positional encoding enhance generalization by making the attention map sparse and promoting the core neighborhood during training, which explains the superior feature representation of Graph Transformers. Our theoretical results are supported by empirical experiments on synthetic and real-world benchmarks., Comment: ICML 2024

Large Language Models (LLMs) have exhibited remarkable proficiency in generating code. However, the misuse of LLM-generated (Synthetic) code has prompted concerns within both educational and industrial domains, highlighting the imperative need for the development of synthetic code detectors. Existing methods for detecting LLM-generated content are primarily tailored for general text and often struggle with code content due to the distinct grammatical structure of programming languages and massive "low-entropy" tokens. Building upon this, our work proposes a novel zero-shot synthetic code detector based on the similarity between the code and its rewritten variants. Our method relies on the intuition that the differences between the LLM-rewritten and original codes tend to be smaller when the original code is synthetic. We utilize self-supervised contrastive learning to train a code similarity model and assess our approach on two synthetic code detection benchmarks. Our results demonstrate a notable enhancement over existing synthetic content detectors designed for general texts, with an improvement of 20.5% in the APPS benchmark and 29.1% in the MBPP benchmark., Comment: Previously submitted to EMNLP2023

Medication recommendation systems are developed to recommend suitable medications tailored to specific patient. Previous researches primarily focus on learning medication representations, which have yielded notable advances. However, these methods are limited to capturing personalized patient representations due to the following primary limitations: (i) unable to capture the differences in the impact of diseases/procedures on patients across various patient health states; (ii) fail to model the direct causal relationships between medications and specific health state of patients, resulting in an inability to determine which specific disease each medication is treating. To address these limitations, we propose CausalMed, a patient health state-centric model capable of enhancing the personalization of patient representations. Specifically, CausalMed first captures the causal relationship between diseases/procedures and medications through causal discovery and evaluates their causal effects. Building upon this, CausalMed focuses on analyzing the health state of patients, capturing the dynamic differences of diseases/procedures in different health states of patients, and transforming diseases/procedures into medications on direct causal relationships. Ultimately, CausalMed integrates information from longitudinal visits to recommend medication combinations. Extensive experiments on real-world datasets show that our method learns more personalized patient representation and outperforms state-of-the-art models in accuracy and safety., Comment: CIKM 2024 Full Research Paper

Knowledge graph completion (KGC) aims to alleviate the inherent incompleteness of knowledge graphs (KGs), which is a critical task for various applications, such as recommendations on the web. Although knowledge graph embedding (KGE) models have demonstrated superior predictive performance on KGC tasks, these models infer missing links in a black-box manner that lacks transparency and accountability, preventing researchers from developing accountable models. Existing KGE-based explanation methods focus on exploring key paths or isolated edges as explanations, which is information-less to reason target prediction. Additionally, the missing ground truth leads to these explanation methods being ineffective in quantitatively evaluating explored explanations. To overcome these limitations, we propose KGExplainer, a model-agnostic method that identifies connected subgraph explanations and distills an evaluator to assess them quantitatively. KGExplainer employs a perturbation-based greedy search algorithm to find key connected subgraphs as explanations within the local structure of target predictions. To evaluate the quality of the explored explanations, KGExplainer distills an evaluator from the target KGE model. By forwarding the explanations to the evaluator, our method can examine the fidelity of them. Extensive experiments on benchmark datasets demonstrate that KGExplainer yields promising improvement and achieves an optimal ratio of 83.3% in human evaluation., Comment: 13 pages, 7 figures, 11 tables. Under Review

As medical demands grow and machine learning technology advances, AI-based diagnostic and treatment systems are garnering increasing attention. Medication recommendation aims to integrate patients' long-term health records with medical knowledge, recommending accuracy and safe medication combinations for specific conditions. However, most existing researches treat medication recommendation systems merely as variants of traditional recommendation systems, overlooking the heterogeneity between medications and diseases. To address this challenge, we propose DGMed, a framework for medication recommendation. DGMed utilizes causal inference to uncover the connections among medical entities and presents an innovative feature alignment method to tackle heterogeneity issues. Specifically, this study first applies causal inference to analyze the quantified therapeutic effects of medications on specific diseases from historical records, uncovering potential links between medical entities. Subsequently, we integrate molecular-level knowledge, aligning the embeddings of medications and diseases within the molecular space to effectively tackle their heterogeneity. Ultimately, based on relationships at the entity level, we adaptively adjust the recommendation probabilities of medication and recommend medication combinations according to the patient's current health condition. Experimental results on a real-world dataset show that our method surpasses existing state-of-the-art baselines in four evaluation metrics, demonstrating superior performance in both accuracy and safety aspects. Compared to the sub-optimal model, our approach improved accuracy by 4.40%, reduced the risk of side effects by 6.14%, and increased time efficiency by 47.15%.

Link prediction in biomedical knowledge graphs (KGs) aims at predicting unknown interactions between entities, including drug-target interaction (DTI) and drug-drug interaction (DDI), which is critical for drug discovery and therapeutics. Previous methods prefer to utilize the rich semantic relations and topological structure of the KG to predict missing links, yielding promising outcomes. However, all these works only focus on improving the predictive performance without considering the inevitable noise and unreliable interactions existing in the KGs, which limits the development of KG-based computational methods. To address these limitations, we propose a Denoised Link Prediction framework, called DenoisedLP. DenoisedLP obtains reliable interactions based on the local subgraph by denoising noisy links in a learnable way, providing a universal module for mining underlying task-relevant relations. To collaborate with the smoothed semantic information, DenoisedLP introduces the semantic subgraph by blurring conflict relations around the predicted link. By maximizing the mutual information between the reliable structure and smoothed semantic relations, DenoisedLP emphasizes the informative interactions for predicting relation-specific links. Experimental results on real-world datasets demonstrate that DenoisedLP outperforms state-of-the-art methods on DTI and DDI prediction tasks, and verify the effectiveness and robustness of denoising unreliable interactions on the contaminated KGs.

Cycles are fundamental elements in graph-structured data and have demonstrated their effectiveness in enhancing graph learning models. To encode such information into a graph learning framework, prior works often extract a summary quantity, ranging from the number of cycles to the more sophisticated persistence diagram summaries. However, more detailed information, such as which edges are encoded in a cycle, has not yet been used in graph neural networks. In this paper, we make one step towards addressing this gap, and propose a structure encoding module, called CycleNet, that encodes cycle information via edge structure encoding in a permutation invariant manner. To efficiently encode the space of all cycles, we start with a cycle basis (i.e., a minimal set of cycles generating the cycle space) which we compute via the kernel of the 1-dimensional Hodge Laplacian of the input graph. To guarantee the encoding is invariant w.r.t. the choice of cycle basis, we encode the cycle information via the orthogonal projector of the cycle basis, which is inspired by BasisNet proposed by Lim et al. We also develop a more efficient variant which however requires that the input graph has a unique shortest cycle basis. To demonstrate the effectiveness of the proposed module, we provide some theoretical understandings of its expressive power. Moreover, we show via a range of experiments that networks enhanced by our CycleNet module perform better in various benchmarks compared to several existing SOTA models., Comment: Accepted as oral presentation in the Learning on Graphs Conference (LoG 2023)

Code Clone Detection, which aims to retrieve functionally similar programs from large code bases, has been attracting increasing attention. Modern software often involves a diverse range of programming languages. However, current code clone detection methods are generally limited to only a few popular programming languages due to insufficient annotated data as well as their own model design constraints. To address these issues, we present AdaCCD, a novel cross-lingual adaptation method that can detect cloned codes in a new language without annotations in that language. AdaCCD leverages language-agnostic code representations from pre-trained programming language models and propose an Adaptively Refined Contrastive Learning framework to transfer knowledge from resource-rich languages to resource-poor languages. We evaluate the cross-lingual adaptation results of AdaCCD by constructing a multilingual code clone detection benchmark consisting of 5 programming languages. AdaCCD achieves significant improvements over other baselines, and achieve comparable performance to supervised fine-tuning.

Automatically generating function summaries for binaries is an extremely valuable but challenging task, since it involves translating the execution behavior and semantics of the low-level language (assembly code) into human-readable natural language. However, most current works on understanding assembly code are oriented towards generating function names, which involve numerous abbreviations that make them still confusing. To bridge this gap, we focus on generating complete summaries for binary functions, especially for stripped binary (no symbol table and debug information in reality). To fully exploit the semantics of assembly code, we present a control flow graph and pseudo code guided binary code summarization framework called CP-BCS. CP-BCS utilizes a bidirectional instruction-level control flow graph and pseudo code that incorporates expert knowledge to learn the comprehensive binary function execution behavior and logic semantics. We evaluate CP-BCS on 3 different binary optimization levels (O1, O2, and O3) for 3 different computer architectures (X86, X64, and ARM). The evaluation results demonstrate CP-BCS is superior and significantly improves the efficiency of reverse engineering., Comment: EMNLP 2023 Main Conference

With the growing imbalance between limited medical resources and escalating demands, AI-based clinical tasks have become paramount. Medication recommendation, as a sub-domain, aims to amalgamate longitudinal patient history with medical knowledge, assisting physicians in prescribing safer and more accurate medication combinations. Existing methods overlook the inherent long-tail distribution in medical data, lacking balanced representation between head and tail data, which leads to sub-optimal model performance. To address this challenge, we introduce StratMed, a model that incorporates an innovative relevance stratification mechanism. It harmonizes discrepancies in data long-tail distribution and strikes a balance between the safety and accuracy of medication combinations. Specifically, we first construct a pre-training method using deep learning networks to obtain entity representation. After that, we design a pyramid-like data stratification method to obtain more generalized entity relationships by reinforcing the features of unpopular entities. Based on this relationship, we designed two graph structures to express medication precision and safety at the same level to obtain visit representations. Finally, the patient's historical clinical information is fitted to generate medication combinations for the current health condition. Experiments on the MIMIC-III dataset demonstrate that our method has outperformed current state-of-the-art methods in four evaluation metrics (including safety and accuracy).

Learning an effective global model on private and decentralized datasets has become an increasingly important challenge of machine learning when applied in practice. Existing distributed learning paradigms, such as Federated Learning, enable this via model aggregation which enforces a strong form of modeling homogeneity and synchronicity across clients. This is however not suitable to many practical scenarios. For example, in distributed sensing, heterogeneous sensors reading data from different views of the same phenomenon would need to use different models for different data modalities. Local learning therefore happens in isolation but inference requires merging the local models to achieve consensus. To enable consensus among local models, we propose a feature fusion approach that extracts local representations from local models and incorporates them into a global representation that improves the prediction performance. Achieving this requires addressing two non-trivial problems. First, we need to learn an alignment between similar feature components which are arbitrarily arranged across clients to enable representation aggregation. Second, we need to learn a consensus graph that captures the high-order interactions between local feature spaces and how to combine them to achieve a better prediction. This paper presents solutions to these problems and demonstrates them in real-world applications on time series data such as power grids and traffic networks.

Automatically generating human-readable text describing the functionality of a program is the intent of source code summarization. Although neural language models achieve significant performance in this field, they are limited by their inability to access external knowledge. To address this limitation, an emerging trend is combining neural models with external knowledge through retrieval methods. Previous methods have relied on the sentence-level retrieval paradigm on the encoder side. However, this paradigm is coarse-grained, noise-filled and cannot directly take advantage of the high-quality retrieved summary tokens on the decoder side. In this paper, we propose a fine-grained Token-level retrieval-augmented mechanism (Tram) on the decoder side rather than the encoder side to enhance the performance of neural models and produce more low-frequency tokens in generating summaries. Furthermore, to overcome the challenge of token-level retrieval in capturing contextual code semantics, we also propose integrating code semantics into individual summary tokens. The results of extensive experiments and human evaluation show that our token-level retrieval-augmented approach significantly improves performance and is more interpretable., Comment: NAACL 2024 Findings

Class imbalance problems widely exist in the medical field and heavily deteriorates performance of clinical predictive models. Most techniques to alleviate the problem rebalance class proportions and they predominantly assume the rebalanced proportions should be a function of the original data and oblivious to the model one uses. This work challenges this prevailing assumption and proposes that links the optimal class proportions to the model complexity, thereby tuning the class proportions per model. Our experiments on the opioid overdose prediction problem highlight the performance gain of tuning class proportions. Rigorous regression analysis also confirms the advantages of the theoretical framework proposed and the statistically significant correlation between the hyperparameters controlling the model complexity and the optimal class proportions.

Graph neural networks (GNNs) have shown high potential for a variety of real-world, challenging applications, but one of the major obstacles in GNN research is the lack of large-scale flexible datasets. Most existing public datasets for GNNs are relatively small, which limits the ability of GNNs to generalize to unseen data. The few existing large-scale graph datasets provide very limited labeled data. This makes it difficult to determine if the GNN model's low accuracy for unseen data is inherently due to insufficient training data or if the model failed to generalize. Additionally, datasets used to train GNNs need to offer flexibility to enable a thorough study of the impact of various factors while training GNN models. In this work, we introduce the Illinois Graph Benchmark (IGB), a research dataset tool that the developers can use to train, scrutinize and systematically evaluate GNN models with high fidelity. IGB includes both homogeneous and heterogeneous academic graphs of enormous sizes, with more than 40% of their nodes labeled. Compared to the largest graph datasets publicly available, the IGB provides over 162X more labeled data for deep learning practitioners and developers to create and evaluate models with higher accuracy. The IGB dataset is a collection of academic graphs designed to be flexible, enabling the study of various GNN architectures, embedding generation techniques, and analyzing system performance issues for node classification tasks. IGB is open-sourced, supports DGL and PyG frameworks, and comes with releases of the raw text that we believe foster emerging language models and GNN research projects. An early public version of IGB is available at https://github.com/IllinoisGraphBenchmark/IGB-Datasets., Comment: Accepted in KDD'23 conference. This is final preprint version

Most existing Time series classification (TSC) models lack interpretability and are difficult to inspect. Interpretable machine learning models can aid in discovering patterns in data as well as give easy-to-understand insights to domain specialists. In this study, we present Neuro-Symbolic Time Series Classification (NSTSC), a neuro-symbolic model that leverages signal temporal logic (STL) and neural network (NN) to accomplish TSC tasks using multi-view data representation and expresses the model as a human-readable, interpretable formula. In NSTSC, each neuron is linked to a symbolic expression, i.e., an STL (sub)formula. The output of NSTSC is thus interpretable as an STL formula akin to natural language, describing temporal and logical relations hidden in the data. We propose an NSTSC-based classifier that adopts a decision-tree approach to learn formula structures and accomplish a multiclass TSC task. The proposed smooth activation functions for wSTL allow the model to be learned in an end-to-end fashion. We test NSTSC on a real-world wound healing dataset from mice and benchmark datasets from the UCR time-series repository, demonstrating that NSTSC achieves comparable performance with the state-of-the-art models. Furthermore, NSTSC can generate interpretable formulas that match with domain knowledge.

Trojan attacks pose a severe threat to AI systems. Recent works on Transformer models received explosive popularity and the self-attentions are now indisputable. This raises a central question: Can we reveal the Trojans through attention mechanisms in BERTs and ViTs? In this paper, we investigate the attention hijacking pattern in Trojan AIs, \ie, the trigger token ``kidnaps'' the attention weights when a specific trigger is present. We observe the consistent attention hijacking pattern in Trojan Transformers from both Natural Language Processing (NLP) and Computer Vision (CV) domains. This intriguing property helps us to understand the Trojan mechanism in BERTs and ViTs. We also propose an Attention-Hijacking Trojan Detector (AHTD) to discriminate the Trojan AIs from the clean ones.

Towards real-world information extraction scenario, research of relation extraction is advancing to document-level relation extraction(DocRE). Existing approaches for DocRE aim to extract relation by encoding various information sources in the long context by novel model architectures. However, the inherent long-tailed distribution problem of DocRE is overlooked by prior work. We argue that mitigating the long-tailed distribution problem is crucial for DocRE in the real-world scenario. Motivated by the long-tailed distribution problem, we propose an Easy Relation Augmentation(ERA) method for improving DocRE by enhancing the performance of tailed relations. In addition, we further propose a novel contrastive learning framework based on our ERA, i.e., ERACL, which can further improve the model performance on tailed relations and achieve competitive overall DocRE performance compared to the state-of-arts.

Trojan attacks raise serious security concerns. In this paper, we investigate the underlying mechanism of Trojaned BERT models. We observe the attention focus drifting behavior of Trojaned models, i.e., when encountering an poisoned input, the trigger token hijacks the attention focus regardless of the context. We provide a thorough qualitative and quantitative analysis of this phenomenon, revealing insights into the Trojan mechanism. Based on the observation, we propose an attention-based Trojan detector to distinguish Trojaned models from clean ones. To the best of our knowledge, this is the first paper to analyze the Trojan mechanism and to develop a Trojan detector based on the transformer's attention., Comment: NAACL-HLT 2022

Qubit memory that is entangled with photonic qubit is the building block for long distance quantum repeaters. Cavity enhanced and long lived spin wave photon entanglement has been demonstrated by applying dual laser beams onto optical-lattice atoms. However, owing to cross readouts by two beams, retrieval efficiency of spin wave qubit is decreased by one quarter compared to that of single mode spin wave at all storage times. Here, by coupling cold atoms to two modes of a polarization interferometer based cavity, we achieve perfect qubit retrieval in cavity enhanced and long lived atom photon entanglement. A write laser beam is applied onto cold atoms, we then create a magnetic field insensitive spin wave qubit that is entangled with the photonic qubit encoded onto two arms of the interferometer. The spin wave qubit is retrieved by a read beam, which avoids the cross readouts. Our experiment demonstrates 540{\mu}s storage time at 50% intrinsic qubit retrieval efficiency, which is 13.5 times longer than the best reported result.

Spectral Graph Neural Networks (GNNs) with various graph filters have received extensive affirmation due to their promising performance in graph learning problems. However, it is known that GNNs do not always perform well. Although graph filters provide theoretical foundations for model explanations, it is unclear when a spectral GNN will fail. In this paper, focusing on node classification problems, we conduct a theoretical analysis of spectral GNNs performance by investigating their prediction error. With the aid of graph indicators including homophily degree and response efficiency we proposed, we establish a comprehensive understanding of complex relationships between graph structure, node labels, and graph filters. We indicate that graph filters with low response efficiency on label difference are prone to fail. To enhance GNNs performance, we provide a provably better strategy for filter design from our theoretical analysis - using data-driven filter banks, and propose simple models for empirical validation. Experimental results show consistency with our theoretical results and support our strategy.

Topological features based on persistent homology capture high-order structural information so as to augment graph neural network methods. However, computing extended persistent homology summaries remains slow for large and dense graphs and can be a serious bottleneck for the learning pipeline. Inspired by recent success in neural algorithmic reasoning, we propose a novel graph neural network to estimate extended persistence diagrams (EPDs) on graphs efficiently. Our model is built on algorithmic insights, and benefits from better supervision and closer alignment with the EPD computation algorithm. We validate our method with convincing empirical results on approximating EPDs and downstream graph representation learning tasks. Our method is also efficient; on large and dense graphs, we accelerate the computation by nearly 100 times., Comment: Accepted in NeurIPS 2022