AAAI 2024 Papers

In deep learning for drug discovery, molecular representations are often based on sequences, known as SMILES, which allow for straightforward implementation of natural language processing methodologies, one being the sequence-to-sequence autoencoder. However, we observe that training an autoencoder solely on SMILES is insufficient to learn molecular representations that are semantically meaningful, where semantics are specified by the structural (graph-to-graph) similarities between molecules. We demonstrate by example that SMILES-based autoencoders may map structurally similar molecules to distant codes, resulting in an incoherent latent space that does not necessarily respect the semantic similarities between molecules. To address this shortcoming we propose Semantically-Aware Latent Space Autoencoder (SALSA) for molecular representations: a SMILES-based transformer autoencoder modified with a contrastive task aimed at learning graph-to-graph similarities between molecules. To accomplish this, we develop a novel dataset comprised of sets of structurally similar molecules and opt for a supervised contrastive loss that is able to incorporate full sets of positive samples. We evaluate semantic awareness of SALSA representations by comparing to its ablated counterparts, and show empirically that SALSA learns representations that maintain 1) structural awareness, 2) physicochemical awareness, 3) biological awareness, and 4) semantic continuity.

Large-scale pre-trained Vision Language Models (VLMs) have proven effective for zero-shot classification. Despite the success, most traditional VLMs-based methods are restricted by the assumption of partial source supervision or ideal target vocabularies, which rarely satisfy the open-world scenario. In this paper, we aim at a more challenging setting, Realistic Zero-Shot Classification, which assumes no annotation but instead a broad vocabulary. To address the new problem, we propose the Self Structural Semantic Alignment (S3A) framework, which extracts the structural semantic information from unlabeled data while simultaneously self-learning. Our S3A framework adopts a unique Cluster-Vote-Prompt-Realign (CVPR) algorithm, which iteratively groups unlabeled data to derive structural semantics for pseudo-supervision. Our CVPR algorithm includes iterative clustering on images, voting within each cluster to identify initial class candidates from the vocabulary, generating discriminative prompts with large language models to discern confusing candidates, and realigning images and the vocabulary as structural semantic alignment. Finally, we propose to self-train the CLIP image encoder with both individual and structural semantic alignment through a teacher-student learning strategy. Our comprehensive experiments across various generic and fine-grained benchmarks demonstrate that the S3A method substantially improves over existing VLMs-based approaches, achieving a more than 15% accuracy improvement over CLIP on average. Our codes, models, and prompts are publicly released at https://github.com/sheng-eatamath/S3A.

Transformer's recent integration into style transfer leverages its proficiency in establishing long-range dependencies, albeit at the expense of attenuated local modeling. This paper introduces Strips Window Attention Transformer (S2WAT), a novel hierarchical vision transformer designed for style transfer. S2WAT employs attention computation in diverse window shapes to capture both short- and long-range dependencies. The merged dependencies utilize the "Attn Merge" strategy, which adaptively determines spatial weights based on their relevance to the target. Extensive experiments on representative datasets show the proposed method's effectiveness compared to state-of-the-art (SOTA) transformer-based and other approaches. The code and pre-trained models are available at https://github.com/AlienZhang1996/S2WAT.

Hyperspectral image super-resolution (HISR) is a technique that can break through the limitation of imaging mechanism to obtain the hyperspectral image (HSI) with high spatial resolution. Although some progress has been achieved by existing methods, most of them directly learn the spatial-spectral joint mapping between the observed images and the target high-resolution HSI (HrHSI), failing to fully reserve the spectral distribution of low-resolution HSI (LrHSI) and the spatial distribution of high-resolution multispectral imagery (HrMSI). To this end, we propose a spatial-spectral-bilateral cycle-diffusion framework (S2CycleDiff) for HISR, which can step-wise generate the HrHSI with high spatial-spectral fidelity by learning the conditional distribution of spatial and spectral super-resolution processes bilaterally. Specifically, a customized conditional cycle-diffusion framework is designed as the backbone to achieve the spatial-spectral-bilateral super-resolution by repeated refinement, wherein the spatial/spectral guided pyramid denoising (SGPD) module seperately takes HrMSI and LrHSI as the guiding factors to achieve the spatial details injection and spectral correction. The outputs of the conditional cycle-diffusion framework are fed into a complementary fusion block to integrate the spatial and spectral details to generate the desired HrHSI. Experiments have been conducted on three widely used datasets to demonstrate the superiority of the proposed method over state-of-the-art HISR methods. The code is available at https://github.com/Jiahuiqu/S2CycleDiff.

Conflict-driven clause learning (CDCL) is the dominating algorithmic paradigm for SAT solving and hugely successful in practice. In its lifted version QCDCL, it is one of the main approaches for solving quantified Boolean formulas (QBF). In both SAT and QBF, proofs can be efficiently extracted from runs of (Q)CDCL solvers. While for CDCL, it is known that the proof size in the underlying proof system propositional resolution matches the CDCL runtime up to a polynomial factor, we show that in QBF there is an exponential gap between QCDCL runtime and the size of the extracted proofs in QBF resolution systems. We demonstrate that this is not just a gap between QCDCL runtime and the size of any QBF resolution proof, but even the extracted proofs are exponentially smaller for some instances. Hence searching for a small proof via QCDCL (even with non-deterministic decision policies) will provably incur an exponential overhead for some instances.

The widely used multiobjective optimizer NSGA-II was recently proven to have considerable difficulties in many-objective optimization. In contrast, experimental results in the literature show a good performance of the SMS-EMOA, which can be seen as a steady-state NSGA-II that uses the hypervolume contribution instead of the crowding distance as the second selection criterion. This paper conducts the first rigorous runtime analysis of the SMS-EMOA for many-objective optimization. To this aim, we first propose a many-objective counterpart, the m-objective mOJZJ problem, of the bi-objective OJZJ benchmark, which is the first many-objective multimodal benchmark used in a mathematical runtime analysis. We prove that SMS-EMOA computes the full Pareto front of this benchmark in an expected number of O(M^2 n^k) iterations, where n denotes the problem size (length of the bit-string representation), k the gap size (a difficulty parameter of the problem), and M=(2n/m-2k+3)^(m/2) the size of the Pareto front. This result together with the existing negative result on the original NSGA-II shows that in principle, the general approach of the NSGA-II is suitable for many-objective optimization, but the crowding distance as tie-breaker has deficiencies. We obtain three additional insights on the SMS-EMOA. Different from a recent result for the bi-objective OJZJ benchmark, the stochastic population update often does not help for mOJZJ. It results in a 1/Θ(min(Mk^(1/2)/2^(k/2),1)) speed-up, which is Θ(1) for large m such as m>k. On the positive side, we prove that heavy-tailed mutation still results in a speed-up of order k^(0.5+k-β). Finally, we conduct the first runtime analyses of the SMS-EMOA on the bi-objective OneMinMax and LOTZ benchmarks and show that it has a performance comparable to the GSEMO and the NSGA-II.

Most evolutionary algorithms used in practice heavily employ crossover. In contrast, the rigorous understanding of how crossover is beneficial is largely lagging behind. In this work, we make a considerable step forward by analyzing the population dynamics of the (µ+1) genetic algorithm when optimizing the Jump benchmark. We observe (and prove via mathematical means) that once the population contains two different individuals on the local optimum, the diversity in the population increases in expectation. From this drift towards more diverse states, we show that a diversity suitable for crossover to be effective is reached quickly and, more importantly, then persists for a time that is at least exponential in the population size µ. This drastically improves over the previously best known guarantee, which is only quadratic in µ. Our new understanding of the population dynamics easily gives stronger performance guarantees. In particular, we derive that population sizes logarithmic in the problem size n suffice to gain an Ω(n)-factor runtime improvement from crossover (previous works achieved comparable bounds only with µ = Θ(n) or a non-standard mutation rate).

Identifying root causes of anomalies in causal processes is vital across disciplines. Once identified, one can isolate the root causes and implement necessary measures to restore the normal operation. Causal processes are often modelled as graphs with entities being nodes and their paths/interconnections as edge. Existing work only consider the contribution of nodes in the generative process, thus can not attribute the outlier score to the edges of the mechanism if the anomaly occurs in the connections. In this paper, we consider both individual edge and node of each mechanism when identifying the root causes. We introduce a noisy functional causal model to account for this purpose. Then, we employ Bayesian learning and inference methods to infer the noises of the nodes and edges. We then represent the functional form of a target outlier leaf as a function of the node and edge noises. Finally, we propose an efficient gradient-based attribution method to compute the anomaly attribution scores which scales linearly with the number of nodes and edges. Experiments on simulated datasets and two real-world scenario datasets show better anomaly attribution performance of the proposed method compared to the baselines. Our method scales to larger graphs with more nodes and edges.

In recent years, microservices have gained widespread adoption in IT operations due to their scalability, maintenance, and flexibility. However, it becomes challenging for site reliability engineers (SREs) to pinpoint the root cause due to the complex relationship in microservices when facing system malfunctions. Previous research employed structure learning methods (e.g., PC-algorithm) to establish causal relationships and derive root causes from causal graphs. Nevertheless, they ignored the temporal order of time series data and failed to leverage the rich information inherent in the temporal relationships. For instance, in cases where there is a sudden spike in CPU utilization, it can lead to an increase in latency for other microservices. However, in this scenario, the anomaly in CPU utilization occurs before the latency increases, rather than simultaneously. As a result, the PC-algorithm fails to capture such characteristics. To address these challenges, we propose RUN, a novel approach for root cause analysis using neural Granger causal discovery with contrastive learning. RUN enhances the backbone encoder by integrating contextual information from time series and leverages a time series forecasting model to conduct neural Granger causal discovery. In addition, RUN incorporates Pagerank with a personalization vector to efficiently recommend the top-k root causes. Extensive experiments conducted on the synthetic and real-world microservice-based datasets demonstrate that RUN noticeably outperforms the state-of-the-art root cause analysis methods. Moreover, we provide an analysis scenario for the sock-shop case to showcase the practicality and efficacy of RUN in microservice-based applications. Our code is publicly available at https://github.com/zmlin1998/RUN.

Medical image segmentation methods based on deep learning network are mainly divided into CNN and Transformer. However, CNN struggles to capture long-distance dependencies, while Transformer suffers from high computational complexity and poor local feature learning. To efficiently extract and fuse local features and long-range dependencies, this paper proposes Rolling-Unet, which is a CNN model combined with MLP. Specifically, we propose the core R-MLP module, which is responsible for learning the long-distance dependency in a single direction of the whole image. By controlling and combining R-MLP modules in different directions, OR-MLP and DOR-MLP modules are formed to capture long-distance dependencies in multiple directions. Further, Lo2 block is proposed to encode both local context information and long-distance dependencies without excessive computational burden. Lo2 block has the same parameter size and computational complexity as a 3×3 convolution. The experimental results on four public datasets show that Rolling-Unet achieves superior performance compared to the state-of-the-art methods.

While semi-supervised learning (SSL) has yielded promising results, the more realistic SSL scenario remains to be explored, in which the unlabeled data exhibits extremely high recognition difficulty, e.g., fine-grained visual classification in the context of SSL (SS-FGVC). The increased recognition difficulty on fine-grained unlabeled data spells disaster for pseudo-labeling accuracy, resulting in poor performance of the SSL model. To tackle this challenge, we propose Soft Label Selection with Confidence-Aware Clustering based on Class Transition Tracking (SoC) by reconstructing the pseudo-label selection process by jointly optimizing Expansion Objective and Shrinkage Objective, which is based on a soft label manner. Respectively, the former objective encourages soft labels to absorb more candidate classes to ensure the attendance of ground-truth class, while the latter encourages soft labels to reject more noisy classes, which is theoretically proved to be equivalent to entropy minimization. In comparisons with various state-of-the-art methods, our approach demonstrates its superior performance in SS-FGVC. Checkpoints and source code are available at https://github.com/NJUyued/SoC4SS-FGVC.

Quantization has emerged as a promising direction for model compression. Recently, data-free quantization has been widely studied as a promising method to avoid privacy concerns, which synthesizes images as an alternative to real training data. Existing methods use classification loss to ensure the reliability of the synthesized images. Unfortunately, even if these images are well-classified by the pre-trained model, they still suffer from low semantics and homogenization issues. Intuitively, these low-semantic images are sensitive to perturbations, and the pre-trained model tends to have inconsistent output when the generator synthesizes an image with low semantics. To this end, we propose Robustness-Guided Image Synthesis (RIS), a simple but effective method to enrich the semantics of synthetic images and improve image diversity, further boosting the performance of data-free compression tasks. Concretely, we first introduce perturbations on input and model weight, then define the inconsistency metrics at feature and prediction levels before and after perturbations. On the basis of inconsistency on two levels, we design a robustness optimization objective to eliminate low-semantic images. Moreover, we also make our approach diversity-aware by forcing the generator to synthesize images with small correlations. With RIS, we achieve state-of-the-art performance for various settings on data-free quantization and can be extended to other data-free compression tasks.

We present a generic Reinforcement Learning (RL) framework optimized for crafting adversarial attacks on different model types spanning from ECG signal analysis (1D), image classification (2D), and video classification (3D). The framework focuses on identifying sensitive regions and inducing misclassifications with minimal distortions and various distortion types. The novel RL method outperforms state-of-the-art methods for all three applications, proving its efficiency. Our RL approach produces superior localization masks, enhancing interpretability for image classification and ECG analysis models. For applications such as ECG analysis, our platform highlights critical ECG segments for clinicians while ensuring resilience against prevalent distortions. This comprehensive tool aims to bolster both resilience with adversarial training and transparency across varied applications and data types.

Tree ensembles are one of the most widely used model classes. However, these models are susceptible to adversarial examples, which are slightly perturbed examples that elicit a misprediction. There has been significant research on designing approaches to verify the robustness of tree ensembles to such attacks. However, existing verification algorithms for tree ensembles are only able to analyze binary classifiers and hence address multiclass problems by reducing them to binary ones using a one-versus-other strategy. In this paper, we show that naively applying this strategy can yield incorrect results in certain situations. We address this shortcoming by proposing a novel approximate heuristic approach to verification for multiclass tree ensembles. Our approach is based on a novel generalization of the verification task, which we show emits other relevant verification queries.

Deep Reinforcement Learning (DRL) has gained prominence as an effective approach for control systems. However, its practical deployment is impeded by state perturbations that can severely impact system performance. Addressing this critical challenge requires robustness verification about system performance, which involves tackling two quantitative questions: (i) how to establish guaranteed bounds for expected cumulative rewards, and (ii) how to determine tail bounds for cumulative rewards. In this work, we present the first approach for robustness verification of DRL-based control systems by introducing reward martingales, which offer a rigorous mathematical foundation to characterize the impact of state perturbations on system performance in terms of cumulative rewards. Our verified results provide provably quantitative certificates for the two questions. We then show that reward martingales can be implemented and trained via neural networks, against different types of control policies. Experimental results demonstrate that our certified bounds tightly enclose simulation outcomes on various DRL-based control systems, indicating the effectiveness and generality of the proposed approach.

In this paper, we find that the training of Normalizing Flows (NFs) are easily affected by the outliers and a small number (or high dimensionality) of training samples. To solve this problem, we propose a Kullback–Leibler (KL) divergence regularization on the Jacobian matrix of NFs. We prove that such regularization is equivalent to adding a set of samples whose covariance matrix is the identity matrix to the training set. Thus, it reduces the negative influence of the outliers and the small sample number on the estimation of the covariance matrix, simultaneously. Therefore, our regularization makes the training of NFs robust. Ultimately, we evaluate the performance of NFs on out-of-distribution (OoD) detection tasks. The excellent results obtained demonstrate the effectiveness of the proposed regularization term. For example, with the help of the proposed regularization, the OoD detection score increases at most 30% compared with the one without the regularization.

This paper studies bandit problems where an agent has access to offline data that might be utilized to potentially improve the estimation of each arm’s reward distribution. A major obstacle in this setting is the existence of compound biases from the observational data. Ignoring these biases and blindly fitting a model with the biased data could even negatively affect the online learning phase. In this work, we formulate this problem from a causal perspective. First, we categorize the biases into confounding bias and selection bias based on the causal structure they imply. Next, we extract the causal bound for each arm that is robust towards compound biases from biased observational data. The derived bounds contain the ground truth mean reward and can effectively guide the bandit agent to learn a nearly-optimal decision policy. We also conduct regret analysis in both contextual and non-contextual bandit settings and show that prior causal bounds could help consistently reduce the asymptotic regret.

Learning from open-world noisy data, where both closed-set and open-set noise co-exist in the dataset, is a realistic but underexplored setting. Only recently, several efforts have been initialized to tackle this problem. However, these works assume the classes are balanced when dealing with open-world noisy data. This assumption often violates the nature of real-world large-scale datasets, where the label distributions are generally long-tailed, i.e. class-imbalanced. In this paper, we study the problem of robust visual recognition with class-imbalanced open-world noisy data. We propose a probabilistic graphical model-based approach: iMRF to achieve label noise correction that is robust to class imbalance via an efficient iterative inference of a Markov Random Field (MRF) in each training mini-batch. Furthermore, we design an agreement-based thresholding strategy to adaptively collect clean samples from all classes that includes corrected closed-set noisy samples while rejecting open-set noisy samples. We also introduce a noise-aware balanced cross-entropy loss to explicitly eliminate the bias caused by class-imbalanced data. Extensive experiments on several benchmark datasets including synthetic and real-world noisy datasets demonstrate the superior performance robustness of our method over existing methods. Our code is available at https://github.com/Na-Z/LIOND.

Imitation learning (IL) has achieved considerable success in solving complex sequential decision-making problems. However, current IL methods mainly assume that the environment for learning policies is the same as the environment for collecting expert datasets. Therefore, these methods may fail to work when there are slight differences between the learning and expert environments, especially for challenging problems with high-dimensional image observations. However, in real-world scenarios, it is rare to have the chance to collect expert trajectories precisely in the target learning environment. To address this challenge, we propose a novel robust imitation learning approach, where we develop an inverse dynamics state representation learning objective to align the expert environment and the learning environment. With the abstract state representation, we design an effective reward function, which thoroughly measures the similarity between behavior data and expert data not only element-wise, but also from the trajectory level. We conduct extensive experiments to evaluate the proposed approach under various visual perturbations and in diverse visual control tasks. Our approach can achieve a near-expert performance in most environments, and significantly outperforms the state-of-the-art visual IL methods and robust IL methods.