Association for the Advancement of Artificial Intelligence: AAAI Publications
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Real-Time Calibration Model for Low-Cost Sensor in Fine-Grained Time Series
No full textPrecise measurements from sensors are crucial, but data is usually collected from low-cost, low-tech systems, which are often inaccurate. Thus, they require further calibrations. To that end, we first identify three requirements for effective calibration under practical low-tech sensor conditions. Based on the requirements, we develop a model called TESLA, Transformer for effective sensor calibration utilizing logarithmic-binned attention. TESLA uses a high-performance deep learning model, Transformers, to calibrate and capture non-linear components. At its core, it employs logarithmic binning, to minimize attention complexity. TESLA achieves consistent real-time calibration, even with longer sequences and finer-grained time series in hardware-constrained systems. Experiments show that TESLA outperforms existing novel deep learning and newly crafted linear models in accuracy, calibration speed, and energy efficiency
CLEP: A Novel Contrastive Learning Method for Evolutionary Reentrancy Vulnerability Detection
No full textReentrancy vulnerabilities in smart contracts have been exploited to steal enormous amounts of money, thus detecting reentrancy vulnerabilities is a hotspot issue in security research. However, a new attack is emerging in which attackers continuously release new reentrancy patterns to exploit fresh vulnerabilities and obfuscate existing ones. Existing detection methods neglect the time-series evolution of vulnerabilities across different smart contract versions, leading to a gradual decline in their effectiveness over time. We investigate the time-series correlations among vulnerabilities in various versions and refer to these as Evolutionary Reentrancy Vulnerabilities (ERVs). We summarize that ERVs detection faces two key challenges: (i) capturing the evolving pattern of ERVs along a complete evolutionary chain and (ii) detecting fresh reentrancy vulnerabilities in new versions. To address these challenges, we propose CLEP, a novel Contrastive Learning with Evolving Pairs detection method. It can effectively capture the evolving patterns by discerning similarities and differences across versions. Specifically, we first modified the sample distribution by incorporating version declarations as time-series evolution information. Then, leveraging the hierarchical similarity, we design an evolving pairs scheme to form negative and positive contract pairs across versions. Finally, we build a complete evolutionary chain by proposing a version-aware contrastive sampler. Our experimental results show that CLEP not only outperforms state-of-the-art baselines in version-specific scenarios but also shows promising performance in cross-version evolution scenarios
A Theoretical Framework for an Efficient Normalizing Flow-Based Solution to the Electronic Schrödinger Equation
No full textA central problem in quantum mechanics involves solving the Electronic Schrödinger Equation for a molecule or material. The Variational Monte Carlo approach to this problem approximates a particular variational objective via sampling, and then optimizes this approximated objective over a chosen parameterized family of wavefunctions, known as the ansatz. Recently neural networks have been used as the ansatz, with accompanying success. However, sampling from such wavefunctions has required the use of a Markov Chain Monte Carlo approach, which is inherently inefficient. In this work, we propose a solution to this problem via an ansatz which is cheap to sample from, yet satisfies the requisite quantum mechanical properties. We prove that a normalizing flow using the following two essential ingredients satisfies our requirements: (a) a base distribution which is constructed from Determinantal Point Processes; (b) flow layers which are equivariant to a particular subgroup of the permutation group. We then show how to construct both continuous and discrete normalizing flows which satisfy the requisite equivariance. We further demonstrate the manner in which the non-smooth nature (``cusps'') of the wavefunction may be captured, and how the framework may be generalized to provide induction across multiple molecules. The resulting theoretical framework entails an efficient approach to solving the Electronic Schrödinger Equation
Learning Generalized Residual Exchange-Correlation-Uncertain Functional for Density Functional Theory
No full textDensity Functional Theory (DFT) stands as a widely used and efficient approach for addressing the many-electron Schrödinger equation across various domains such as physics, chemistry, and biology. However, a core challenge that persists over the long term pertains to refining the exchange-correlation (XC) approximation. This approximation significantly influences the triumphs and shortcomings observed in DFT applications. Nonetheless, a prevalent issue among XC approximations is the presence of systematic errors, stemming from deviations from the mathematical properties of the exact XC functional. For example, although both B3LYP and DM21 (DeepMind 21) exhibit improvements over previous benchmarks, there is still potential for further refinement. In this paper, we propose a strategy for enhancing XC approximations by estimating the neural uncertainty of the XC functional, named Residual XC-Uncertain Functional. Specifically, our approach involves training a neural network to predict both the mean and variance of the XC functional, treating it as a Gaussian distribution. To ensure stability in each sampling point, we construct the mean by combining traditional XC approximations with our neural predictions, mitigating the risk of divergence or vanishing values. It is crucial to highlight that our methodology excels particularly in cases where systematic errors are pronounced. Empirical outcomes from three benchmark tests substantiate the superiority of our approach over existing state-of-the-art methods. Our approach not only surpasses related techniques but also significantly outperforms both the popular B3LYP and the recent DM21 methods, achieving average RMSE improvements of 62% and 37%, respectively, across the three benchmarks: W4-17, G21EA, and G21IP
Vox-UDA: Voxel-wise Unsupervised Domain Adaptation for Cryo-Electron Subtomogram Segmentation with Denoised Pseudo-Labeling
No full textCryo-Electron Tomography (cryo-ET) is a 3D imaging technology that facilitates the study of macromolecular structures at near-atomic resolution. Recent volumetric segmentation approaches on cryo-ET images have drawn widespread interest in the biological sector. However, existing methods heavily rely on manually labeled data, which requires highly professional skills, thereby hindering the adoption of fully-supervised approaches for cryo-ET images. Some unsupervised domain adaptation (UDA) approaches have been designed to enhance the segmentation network performance using unlabeled data. However, applying these methods directly to cryo-ET image segmentation tasks remains challenging due to two main issues: 1) the source dataset, usually obtained through simulation, contains a fixed level of noise, while the target dataset, directly collected from raw-data from the real-world scenario, have unpredictable noise levels. 2) the source data used for training typically consists of known macromoleculars. In contrast, the target domain data are often unknown, causing the model to be biased towards those known macromolecules, leading to a domain shift problem. To address such challenges, in this work, we introduce a voxel-wise unsupervised domain adaptation approach, termed Vox-UDA, specifically for cryo-ET subtomogram segmentation. Vox-UDA incorporates a noise generation module to simulate target-like noises in the source dataset for cross-noise level adaptation. Additionally, we propose a denoised pseudo-labeling strategy based on the improved Bilateral Filter to alleviate the domain shift problem. More importantly, we construct the first UDA cryo-ET subtomogram segmentation benchmark on three experimental datasets. Extensive experimental results on multiple benchmarks and newly curated real-world datasets demonstrate the superiority of our proposed approach compared to state-of-the-art UDA methods
Robust Heterogeneous Graph Classification for Molecular Property Prediction with Information Bottleneck
No full textHeterogeneous Graph Neural Networks (HGNNs) have achieved state-of-the-art performance in classifying molecular graphs, capitalizing on their ability to capture rich semantics. However, HGNNs for molecule property prediction exhibit significant susceptibility to adversarial attacks—a challenge that prior research has entirely overlooked. To fill this gap, this paper introduces the first study focused on robust graph-level representation learning tailored for heterogeneous molecular graphs. To achieve this goal, we propose a comprehensive Robust Heterogeneous Graph Classification (RHGC) framework grounded in the Information Bottleneck principle, which aims to identify the most informative and least noisy heterogeneous subgraphs to derive robust, holistic representations. This is specifically accomplished through a dedicated Node Semantic Purifier, which enhances node-level and semantic-level robustness by eliminating label-irrelevant interference using graph stochastic attention and the Hilbert-Schmidt Independence Criterion, along with a Global Graph Disentanglement method, which improves graph-level robustness by addressing information leak. Experiments on three molecular benchmarks demonstrate that RHGC enhances accuracy by an average of 5.06% under all three attack settings and meanwhile by 4.33% on clean data
Counterexample Guided Program Repair Using Zero-Shot Learning and MaxSAT-based Fault Localization
No full textAutomated Program Repair (APR) for introductory programming assignments (IPAs) is motivated by the large number of student enrollments in programming courses each year. Since providing feedback on programming assignments requires substantial time and effort from faculty, personalized automated feedback often involves suggesting repairs to students' programs. Symbolic semantic repair approaches, which rely on Formal Methods (FM), check a program's execution against a test suite or reference solution, are effective but limited. These tools excel at identifying buggy parts but can only fix programs if the correct implementation and the faulty one share the same control flow graph. Conversely, Large Language Models (LLMs) are used for program repair but often make extensive rewrites instead of minimal adjustments. This tends to lead to more invasive fixes, making it harder for students to learn from their mistakes.
In summary, LLMs excel at completing strings, while FM-based fault localization excel at identifying buggy parts of a program.
In this paper, we propose a novel approach that combines the strengths of both FM-based fault localization and LLMs, via zero-shot learning, to enhance APR for IPAs. Our method uses MaxSAT-based fault localization to identify buggy parts of a program, then presents the LLM with a program sketch devoid of these buggy statements. This hybrid approach follows a Counterexample Guided Inductive Synthesis (CEGIS) loop to iteratively refine the program. We ask the LLM to synthesize the missing parts, which are then checked against a test suite. If the suggested program is incorrect, a counterexample from the test suite is fed back to the LLM for revised synthesis.
Our experiments on 1,431 incorrect student programs show that our counterexample guided approach, using MaxSAT-based bug-free program sketches, significantly improves the repair capabilities of all six evaluated LLMs. This method allows LLMs to repair more programs and produce smaller fixes, outperforming other configurations and state-of-the-art symbolic program repair tools
Revisiting Tampered Scene Text Detection in the Era of Generative AI
No full textThe rapid advancements of generative AI have fueled the potential of generative text image editing, meanwhile escalating the threat of misinformation spreading. However, existing forensics methods struggle to detect unseen forgery types that they have not been trained on, underscoring the need for a model capable of generalized detection of tampered scene text. To tackle this, we propose a novel task: open-set tampered scene text detection, which evaluates forensics models on their ability to identify both seen and previously unseen forgery types. We have curated a comprehensive, high-quality dataset, featuring the texts tampered by eight text editing models, to thoroughly assess the open-set generalization capabilities. Further, we introduce a novel and effective pre-training paradigm that subtly alters the texture of selected texts within an image and trains the model to identify these regions. This approach not only mitigates the scarcity of high-quality training data but also enhances models' fine-grained perception and open-set generalization abilities. Additionally, we present DAF, a novel framework that improves open-set generalization by distinguishing between the features of authentic and tampered text, rather than focusing solely on the tampered text's features. Our extensive experiments validate the remarkable efficacy of our methods. For example, our zero-shot performance can even beat the previous state-of-the-art full-shot model by a large margin
Autonomous Goal Detection and Cessation in Reinforcement Learning: A Case Study on Source Term Estimation
No full textReinforcement Learning has revolutionized decision-making processes in dynamic environments, yet it often struggles with autonomously detecting and achieving goals without clear feedback signals. For example, in a Source Term Estimation problem, the lack of precise environmental information makes it challenging to provide clear feedback signals and to define and evaluate how the source's location is determined. To address this challenge, the Autonomous Goal Detection and Cessation (AGDC) module was developed, enhancing various RL algorithms by incorporating a self-feedback mechanism for autonomous goal detection and cessation upon task completion. Our method effectively identifies and ceases undefined goals by approximating the agent's belief, significantly enhancing the capabilities of RL algorithms in environments with limited feedback. To validate effectiveness of our approach, we integrated AGDC with deep Q-Network, proximal policy optimization, and deep deterministic policy gradient algorithms, and evaluated its performance on the Source Term Estimation problem. The experimental results showed that AGDC-enhanced RL algorithms significantly outperformed traditional statistical methods such as infotaxis, entrotaxis, and dual control for exploitation and exploration, as well as a non-statistical random action selection method. These improvements were evident in terms of success rate, mean traveled distance, and search time, highlighting AGDC's effectiveness and efficiency in complex, real-world scenarios
dyAb: Flow Matching for Flexible Antibody Design with AlphaFold-driven Pre-binding Antigen
No full textThe development of therapeutic antibodies heavily relies on accurate predictions of how antigens will interact with antibodies. Existing computational methods in antibody design often overlook crucial conformational changes that antigens undergo during the binding process, significantly impacting the reliability of the resulting antibodies. To bridge this gap, we introduce dyAb, a flexible framework that incorporates AlphaFold2-driven predictions to model pre-binding antigen structures and specifically addresses the dynamic nature of antigen conformation changes. Our dyAb model leverages a unique combination of coarse-grained interface alignment and fine-grained flow matching techniques to simulate the interaction dynamics and structural evolution of the antigen-antibody complex, providing a realistic representation of the binding process. Extensive experiments show that dyAb significantly outperforms existing models in antibody design involving changing antigen conformations. These results highlight dyAb's potential to streamline the design process for therapeutic antibodies, promising more efficient development cycles and improved outcomes in clinical applications