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Machine Learning as a Service (MLaaS) is often provided as a pay-per-query, black-box system to clients. Such a black-box approach not only hinders open replication, validation, and interpretation of model results, but also makes it harder for white-hat researchers to identify vulnerabilities in the MLaaS systems. Model extraction is a promising technique to address these challenges by reverse-engineering black-box models. Since training data is typically unavailable for MLaaS models, this paper focuses on the realistic version of it: data-free model extraction. We propose a data-free model extraction approach, CaBaGe, to achieve higher model extraction accuracy with a small number of queries. Our innovations include (1) a novel experience replay for focusing on difficult training samples; (2) an ensemble of generators for steadily producing diverse synthetic data; and (3) a selective filtering process for querying the victim model with harder, more balanced samples. In addition, we create a more realistic setting, for the first time, where the attacker has no knowledge of the number of classes in the victim training data, and create a solution to learn the number of classes on the fly. Our evaluation shows that CaBaGe outperforms existing techniques on seven datasets -- MNIST, FMNIST, SVHN, CIFAR-10, CIFAR-100, ImageNet-subset, and Tiny ImageNet -- with an accuracy improvement of the extracted models by up to 43.13%. Furthermore, the number of queries required to extract a clone model matching the final accuracy of prior work is reduced by up to 75.7%.

Binary code analysis is the foundation of crucial tasks in the security domain; thus building effective binary analysis techniques is more important than ever. Large language models (LLMs) although have brought impressive improvement to source code tasks, do not directly generalize to assembly code due to the unique challenges of assembly: (1) the low information density of assembly and (2) the diverse optimizations in assembly code. To overcome these challenges, this work proposes a hierarchical attention mechanism that builds attention summaries to capture the semantics more effectively, and designs contrastive learning objectives to train LLMs to learn assembly optimization. Equipped with these techniques, this work develops Nova, a generative LLM for assembly code. Nova outperforms existing techniques on binary code decompilation by up to 146.54%, and outperforms the latest binary code similarity detection techniques by up to 6.17%, showing promising abilities on both assembly generation and understanding tasks.

Software specifications are essential for ensuring the reliability of software systems. Existing specification extraction approaches, however, suffer from limited generalizability and require manual efforts. The recent emergence of Large Language Models (LLMs), which have been successfully applied to numerous software engineering tasks, offers a promising avenue for automating this process. In this paper, we conduct the first empirical study to evaluate the capabilities of LLMs for generating software specifications from software comments or documentation. We evaluate LLMs' performance with Few Shot Learning (FSL), enabling LLMs to generalize from a small number of examples, as well as different prompt construction strategies, and compare the performance of LLMs with traditional approaches. Additionally, we conduct a comparative diagnosis of the failure cases from both LLMs and traditional methods, identifying their unique strengths and weaknesses. Lastly, we conduct extensive experiments on 15 state of the art LLMs, evaluating their performance and cost effectiveness for generating software specifications. Our results show that with FSL, LLMs outperform traditional methods (by 5.6%), and more sophisticated prompt construction strategies can further enlarge this performance gap (up to 5.1 to 10.0%). Yet, LLMs suffer from their unique challenges, such as ineffective prompts and the lack of domain knowledge, which together account for 53 to 60% of LLM unique failures. The strong performance of open source models (e.g., StarCoder) makes closed source models (e.g., GPT 3 Davinci) less desirable due to size and cost. Our study offers valuable insights for future research to improve specification generation.

Decompilation aims to recover the source code form of a binary executable. It has many security applications such as malware analysis, vulnerability detection and code hardening. A prominent challenge in decompilation is to recover variable names. We propose a novel technique that leverages the strengths of generative models while mitigating model biases and potential hallucinations. We build a prototype, GenNm, from pre-trained generative models CodeGemma-2B and CodeLlama-7B. We finetune GenNm on decompiled functions, and mitigate model biases by incorporating symbol preference to the training pipeline. GenNm includes names from callers and callees while querying a function, providing rich contextual information within the model's input token limitation. It further leverages program analysis to validate the consistency of names produced by the generative model. Our results show that GenNm improves the state-of-the-art name recovery accuracy by 8.6 and 11.4 percentage points on two commonly used datasets, and improves the state-of-the-art from 8.5% to 22.8% in the most challenging setup where ground-truth variable names are not seen in the training dataset.

Security vulnerability repair is a difficult task that is in dire need of automation. Two groups of techniques have shown promise: (1) large code language models (LLMs) that have been pre-trained on source code for tasks such as code completion, and (2) automated program repair (APR) techniques that use deep learning (DL) models to automatically fix software bugs. This paper is the first to study and compare Java vulnerability repair capabilities of LLMs and DL-based APR models. The contributions include that we (1) apply and evaluate five LLMs (Codex, CodeGen, CodeT5, PLBART and InCoder), four fine-tuned LLMs, and four DL-based APR techniques on two real-world Java vulnerability benchmarks (Vul4J and VJBench), (2) design code transformations to address the training and test data overlapping threat to Codex, (3) create a new Java vulnerability repair benchmark VJBench, and its transformed version VJBench-trans and (4) evaluate LLMs and APR techniques on the transformed vulnerabilities in VJBench-trans. Our findings include that (1) existing LLMs and APR models fix very few Java vulnerabilities. Codex fixes 10.2 (20.4%), the most number of vulnerabilities. (2) Fine-tuning with general APR data improves LLMs' vulnerability-fixing capabilities. (3) Our new VJBench reveals that LLMs and APR models fail to fix many Common Weakness Enumeration (CWE) types, such as CWE-325 Missing cryptographic step and CWE-444 HTTP request smuggling. (4) Codex still fixes 8.3 transformed vulnerabilities, outperforming all the other LLMs and APR models on transformed vulnerabilities. The results call for innovations to enhance automated Java vulnerability repair such as creating larger vulnerability repair training data, tuning LLMs with such data, and applying code simplification transformation to facilitate vulnerability repair., Comment: This paper was accepted in the proceedings of the 32nd ACM SIGSOFT International Symposium on Software Testing and Analysis (ISSTA 2023), and was presented at the conference, that was held in Seattle, USA, 17-21 July 2023

Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation process from scratch is of great value but still experimentally unachievable. Theoretical simulations have found that ice originates from the low-mobile region with increasing abundance and persistence of tetrahedrally coordinated water molecules. However, a detailed microscopic picture of how the disordered hydrogen-bond network rearranges itself into an ordered network is still unclear. In this work, we use a deep neural network (DNN) model to "learn" the interatomic potential energy from quantum mechanical data, thereby allowing for large-scale and long molecular dynamics (MD) simulations with ab initio accuracy. The nucleation mechanism and dynamics at atomic resolution, represented by a total of 36 $\mu$s-long MD trajectories, are deeply affected by the structural and dynamical heterogeneity in supercooled water. We find that imperfectly coordinated (IC) water molecules with high mobility pave the way for hydrogen-bond network rearrangement, leading to the growth or shrinkage of the ice nucleus. The hydrogen-bond network formed by perfectly coordinated (PC) molecules stabilizes the nucleus, thus preventing it from vanishing and growing. Consequently, ice is born through competition and cooperation between IC and PC molecules. We anticipate that our picture of the microscopic mechanism of ice nucleation will provide new insights into many properties of water and other relevant materials., Comment: 20 pages, 4 figures, under peer review

Automated program repair (APR) aims to help developers improve software reliability by generating patches for buggy programs. Although many code language models (CLM) are developed and effective in many software tasks such as code completion, there has been little comprehensive, in-depth work to evaluate CLMs' fixing capabilities and to fine-tune CLMs for the APR task. Firstly, this work is the first to evaluate ten CLMs on four APR benchmarks, which shows that surprisingly, the best CLM, as is, fixes 72% more bugs than the state-of-the-art deep-learning (DL)-based APR techniques. Secondly, one of the four APR benchmarks was created by us in this paper to avoid data leaking for a fair evaluation. Thirdly, it is the first work to fine-tune CLMs with APR training data, which shows that fine-tuning brings 31%-1,267% improvement to CLMs and enables them to fix 46%-164% more bugs than existing DL-based APR techniques. Fourthly, this work studies the impact of buggy lines, showing that CLMs, as is, cannot make good use of the buggy lines to fix bugs, yet fine-tuned CLMs could potentially over-rely on buggy lines. Lastly, this work analyzes the size, time, and memory efficiency of different CLMs. This work shows promising directions for the APR domain, such as fine-tuning CLMs with APR-specific designs, and also raises awareness of fair and comprehensive evaluations of CLMs and calls for more transparent reporting of open-source repositories used in the pre-training data to address the data leaking problem., Comment: This paper is accepted by 2023 IEEE/ACM 45th International Conference on Software Engineering (ICSE)

Automated Program Repair (APR) improves software reliability by generating patches for a buggy program automatically. Recent APR techniques leverage deep learning (DL) to build models to learn to generate patches from existing patches and code corpora. While promising, DL-based APR techniques suffer from the abundant syntactically or semantically incorrect patches in the patch space. These patches often disobey the syntactic and semantic domain knowledge of source code and thus cannot be the correct patches to fix a bug. We propose a DL-based APR approach KNOD, which incorporates domain knowledge to guide patch generation in a direct and comprehensive way. KNOD has two major novelties, including (1) a novel three-stage tree decoder, which directly generates Abstract Syntax Trees of patched code according to the inherent tree structure, and (2) a novel domain-rule distillation, which leverages syntactic and semantic rules and teacher-student distributions to explicitly inject the domain knowledge into the decoding procedure during both the training and inference phases. We evaluate KNOD on three widely-used benchmarks. KNOD fixes 72 bugs on the Defects4J v1.2, 25 bugs on the QuixBugs, and 50 bugs on the additional Defects4J v2.0 benchmarks, outperforming all existing APR tools., Comment: This paper is accepted by 2023 IEEE/ACM 45th International Conference on Software Engineering (ICSE)

Medical image visual question answering (VQA) is a task to answer clinical questions, given a radiographic image, which is a challenging problem that requires a model to integrate both vision and language information. To solve medical VQA problems with a limited number of training data, pretrain-finetune paradigm is widely used to improve the model generalization. In this paper, we propose a self-supervised method that applies Masked image modeling, Masked language modeling, Image text matching and Image text alignment via contrastive learning (M2I2) for pretraining on medical image caption dataset, and finetunes to downstream medical VQA tasks. The proposed method achieves state-of-the-art performance on all the three public medical VQA datasets. Our codes and models are available at https://github.com/pengfeiliHEU/M2I2., Comment: 5 pages, 3 figures