Association for the Advancement of Artificial Intelligence: AAAI Publications
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Robust Self-Paced Hashing for Cross-Modal Retrieval with Noisy Labels
No full textCross-modal hashing (CMH) has appeared as a popular technique for cross-modal retrieval due to its low storage cost and high computational efficiency in large-scale data. Most existing methods implicitly assume that multi-modal data is correctly labeled, which is expensive and even unattainable due to the inevitable imperfect annotations (i.e., noisy labels) in real-world scenarios. Inspired by human cognitive learning, a few methods introduce self-paced learning to gradually train the model from easy to hard samples, which is often used to mitigate the effects of feature noise or outliers. It is a less-touched problem that how to utilize SPL to alleviate the misleading of noisy labels on the hash model. To tackle this problem, we propose a new cognitive cross-modal retrieval method called Robust Self-paced Hashing with Noisy Labels (RSHNL), which can mimic the human cognitive process to identify the noise while embracing robustness against noisy labels. Specifically, we first propose a contrastive hashing learning (CHL) scheme to improve multi-modal consistency, thereby reducing the inherent semantic gap. Afterward, we propose center aggregation learning (CAL) to mitigate the intra-class variations. Finally, we propose Noise-tolerance Self-paced Hashing (NSH) that dynamically estimates the learning difficulty for each instance and distinguishes noisy labels through the difficulty level. For all estimated clean pairs, we further adopt a self-paced regularizer to gradually learn hash codes from easy to hard. Extensive experiments demonstrate that the proposed RSHNL performs remarkably well over the state-of-the-art CMH methods
Certified Causal Defense with Generalizable Robustness
No full textWhile machine learning models have proven effective across various scenarios, it is widely acknowledged that many models are vulnerable to adversarial attacks. Recently, numerous efforts have emerged in adversarial defense. Among them, certified defense is well known for its theoretical guarantees against arbitrary adversarial perturbations on input within a certain range. However, most existing works in this line struggle to generalize their certified robustness in other data domains with distribution shifts. This issue is rooted in the difficulty of eliminating the negative impact of spurious correlations on robustness in different domains. To address this problem, in this work, we propose a novel certified defense framework GLEAN, which incorporates a causal perspective into the generalization problem in certified defense. More specifically, our framework integrates a certifiable causal factor learning component to disentangle the causal relations and spurious correlations between input and label, thereby excluding the negative effect of spurious correlations on defense. On top of that, we design a causally certified defense strategy to handle adversarial attacks on latent causal factors. In this way, our framework is not only robust against malicious noises on data in the training distribution but also can generalize its robustness across domains with distribution shifts. Extensive experiments on benchmark datasets validate the superiority of our framework in certified robustness generalization in different data domains
Error Bounds for Gaussian Process Regression Under Bounded Support Noise with Applications to Safety Certification
No full textGaussian Process Regression (GPR) is a powerful and elegant method for learning complex functions from noisy data with a wide range of applications, including in safety-critical domains. Such applications have two key features: (i) they require rigorous error quantification, and (ii) the noise is often bounded and non-Gaussian due to, e.g., physical constraints. While error bounds for applying GPR in the presence of non-Gaussian noise exist, they tend to be overly restrictive and conservative in practice. In this paper, we provide novel error bounds for GPR under bounded support noise. Specifically, by relying on concentration inequalities and assuming that the latent function has low complexity in the reproducing kernel Hilbert space (RKHS) corresponding to the GP kernel, we derive both probabilistic and deterministic bounds on the error of the GPR. We show that these errors are substantially tighter than existing state-of-the-art bounds and are particularly well-suited for GPR with neural network kernels, i.e., Deep Kernel Learning (DKL). Furthermore, motivated by applications in safety-critical domains, we illustrate how these bounds can be combined with stochastic barrier functions to successfully quantify the safety probability of an unknown dynamical system from finite data. We validate the efficacy of our approach through several benchmarks and comparisons against existing bounds. The results show that our bounds are consistently smaller, and that DKLs can produce error bounds tighter than sample noise, significantly improving the safety probability of control systems
RESQUE: Quantifying Estimator to Task and Distribution Shift for Sustainable Model Reusability
No full textAs a strategy for sustainability of deep learning, reusing an existing model by retraining it rather than training a new model from scratch is critical. In this paper, we propose REpresentation Shift QUantifying Estimator (RESQUE), a predictive quantifier to estimate the retraining cost of a model to distributional shifts or change of tasks. It provides a single concise index for an estimate of resources required for retraining the model. Through extensive experiments, we show that RESQUE has a strong correlation with various retraining measures. Our results validate that RESQUE is an effective indicator in terms of epochs, gradient norms, changes of parameter magnitude, energy, and carbon emissions. The measures align well with RESQUE for new tasks, multiple noise types, and varying noise intensities. As a result, RESQUE enables users to make informed decisions for retraining to different tasks/distribution shifts and determine the most cost-effective and sustainable option, allowing for the reuse of a model with a much smaller footprint in the environment
Improving Model Probability Calibration by Integration of Large Data Sources with Biased Labels
No full textProbability calibration transforms raw output of a classification model into empirically interpretable probability. When the model is purposed to detect rare event and only a small expensive data source has clean labels, it becomes extraordinarily challenging to obtain accurate probability calibration. Utilizing an additional large cheap data source is very helpful, however, such data sources oftentimes suffer from biased labels. To this end, we introduce an approximate expectation-maximization (EM) algorithm to extract useful information from the large data sources. For a family of calibration methods based on the logistic likelihood, we derive closed-form updates and call the resulting iterative algorithm CalEM. We show that CalEM inherits convergence guarantees from the approximate EM algorithm. We test the proposed model in simulation and on the real marketing datasets, where it shows significant performance increases
Learning from Summarized Data: Gaussian Process Regression with Sample Quasi-Likelihood
No full textGaussian process regression is a powerful Bayesian nonlinear regression method. Recent research has enabled the capture of many types of observations using non-Gaussian likelihoods. To deal with various tasks in spatial modeling, we benefit from this development. Difficulties still arise when we can only access summarized data consisting of representative features, summary statistics, and data point counts. Such situations frequently occur primarily due to concerns about confidentiality and management costs associated with spatial data. This study tackles learning and inference using only summarized data within the framework of Gaussian process regression. To address this challenge, we analyze the approximation errors in the marginal likelihood and posterior distribution that arise from utilizing representative features. We also introduce the concept of sample quasi-likelihood, which facilitates learning and inference using only summarized data. Non-Gaussian likelihoods satisfying certain assumptions can be captured by specifying a variance function that characterizes a sample quasi-likelihood function. Theoretical and experimental results demonstrate that the approximation performance is influenced by the granularity of summarized data relative to the length scale of covariance functions. Experiments on a real-world dataset highlight the practicality of our method for spatial modeling
Functional Connectomes of Neural Networks
No full textThe human brain is a complex system, and understanding its mechanisms has been a long-standing challenge in neuroscience. The study of the functional connectome, which maps the functional connections between different brain regions, has provided valuable insights through various advanced analysis techniques developed over the years. Similarly, neural networks, inspired by the brain's architecture, have achieved notable success in diverse applications but are often noted for their lack of interpretability. In this paper, we propose a novel approach that bridges neural networks and human brain functions by leveraging brain-inspired techniques. Our approach, grounded in the insights from the functional connectome, offers scalable ways to characterize topology of large neural networks using stable statistical and machine learning techniques. Our empirical analysis demonstrates its capability to enhance the interpretability of neural networks, providing a deeper understanding of their underlying mechanisms
TimePFN: Effective Multivariate Time Series Forecasting with Synthetic Data
No full textThe diversity of time series applications and scarcity of domain-specific data highlight the need for time-series models with strong few-shot learning capabilities. In this work, we propose a novel training scheme and a transformer-based architecture, collectively referred to as TimePFN, for multivariate time-series (MTS) forecasting. TimePFN is based on the concept of Prior-data Fitted Networks (PFN), which aims to approximate Bayesian inference. Our approach consists of (1) generating synthetic MTS data through diverse Gaussian process kernels and the linear coregionalization method, and (2) a novel MTS architecture capable of utilizing both temporal and cross-channel dependencies across all input patches. We evaluate TimePFN on several benchmark datasets and demonstrate that it outperforms the existing state-of-the-art models for MTS forecasting in both zero-shot and few-shot settings. Notably, fine-tuning TimePFN with as few as 500 data points nearly matches full dataset training error, and even 50 data points yield competitive results. We also find that TimePFN exhibits strong univariate forecasting performance, attesting to its generalization ability. Overall, this work unlocks the power of synthetic data priors for MTS forecasting and facilitates strong zero- and few-shot forecasting performance
Synergy of GFlowNet and Protein Language Model Makes a Diverse Antibody Designer
No full textAntibodies defend our health by binding to antigens with high specificity and potentiality, primarily relying on the Complementarity-Determining Region (CDR). Yet, current experimental methods of discovering new antibody CDRs are heavily time-consuming. Computational design could alleviate this burden; especially, protein language models have proven quite beneficial in many recent studies. However, most existing models solely focus on antibody potentiality and struggle to encapsulate the diverse range of plausible CDR candidates, limiting their effectiveness in real-world scenarios as binding is only one factor in the multitude of drug-forming criteria. In this paper, we introduce PG-AbD, a framework uniting Generative Flow Networks (GFlowNets) and pretrained Protein Language Models (PLMs) to successfully generate highly potent, diverse and novel antibody candidates. We innovatively construct a Products of Experts (PoE) composed by the global-distribution-modeling PLM and the local-distribution-modeling Potts Model to serve as the reward function of GFlowNet. The joint training paradigm is introduced, where PoE is trained by contrastive divergence with the negative samples generated by GFlowNet, and then guides GFlowNet to sample diverse antibody candidates. We evaluate PG-AbD on extensive antibody design benchmarks. It significantly outperforms existing methods in diversity (13.5% on RabDab, 31.1% on SabDab) while maintaining optimal potential and novelty. Generated antibodies are also found to form stable, regular 3D structures with their corresponding antigens, demonstrating the great potential of PG-AbD to accelerate real-world antibody discovery
Blend the Separated: Mixture of Synergistic Experts for Data-Scarcity Drug-Target Interaction Prediction
No full textDrug-target interaction prediction (DTI) is essential in various applications including drug discovery and clinical application. There are two perspectives of input data widely used in DTI prediction: Intrinsic data represents how drugs or targets are constructed, and extrinsic data represents how drugs or targets are related to other biological entities. However, any of the two perspectives of input data can be scarce for some drugs or targets, especially for those unpopular or newly discovered. Furthermore, ground-truth labels for specific interaction types can also be scarce. Therefore, we propose the first method to tackle DTI prediction under input data and/or label scarcity. To make our model functional when only one perspective of input data is available, we design two separate experts to process intrinsic and extrinsic data respectively and fuse them adaptively according to different samples. Furthermore, to make the two perspectives complement each other and remedy label scarcity, two experts synergize with each other in a mutually supervised way to exploit the enormous unlabeled data. Extensive experiments on 3 real-world datasets under different extents of input data scarcity and/or label scarcity demonstrate our model outperforms states of the art significantly and steadily, with a maximum improvement of 53.53%. We also test our model without any data scarcity and it still outperforms current methods