Predicting unknown drug-drug interactions (DDIs) is crucial for improving medication safety. Previous efforts in DDI prediction have typically focused on binary classification or predicting DDI categories, with the absence of explanatory insights that could enhance trust in these predictions. In this work, we propose to generate natural language explanations for DDI predictions, enabling the model to reveal the underlying pharmacodynamics and pharmacokinetics mechanisms simultaneously as making the prediction. To do this, we have collected DDI explanations from DDInter and DrugBank and developed various models for extensive experiments and analysis. Our models can provide accurate explanations for unknown DDIs between known drugs. This paper contributes new tools to the field of DDI prediction and lays a solid foundation for further research on generating explanations for DDI predictions.
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VERO: Verification and Zero-Shot Feedback Acquisition for Few-Shot Multimodal Aspect-Level Sentiment Classification
PDF ↗Deep learning approaches for multimodal aspect-level sentiment classification (MALSC) often require extensive data, which is costly and time-consuming to obtain. To mitigate this, current methods typically fine-tune small-scale pretrained models like BERT and BART with few-shot examples. While these models have shown success, Large Vision-Language Models (LVLMs) offer significant advantages due to their greater capacity and ability to understand nuanced language in both zero-shot and few-shot settings. However, there is limited work on fine-tuning LVLMs for MALSC. A major challenge lies in selecting few-shot examples that effectively capture the underlying patterns in data for these LVLMs. To bridge this research gap, we propose an acquisition function designed to select challenging samples for the few-shot learning of LVLMs for MALSC. We compare our approach, Verification and ZERO-shot feedback acquisition (VERO), with diverse acquisition functions for few-shot learning in MALSC. Our experiments show that VERO outperforms prior methods, achieving an F1 score improvement of up to 6.07% on MALSC benchmark datasets.
NOMATTERXAI: Generating “No Matter What” Alterfactual Examples for Explaining Black-Box Text Classification Models
PDF ↗In Explainable AI (XAI), counterfactual explanations (CEs) are a well-studied method to communicate feature relevance through contrastive reasoning of ``what if'' to explain AI models' predictions. However, they only focus on important (i.e., relevant) features and largely disregard less important (i.e., irrelevant) ones. Such irrelevant features can be crucial in many applications, especially when users need to ensure that an AI model's decisions are not affected or biased against specific attributes such as gender, race, religion, or political affiliation. To address this gap, the concept of alterfactual explanations (AEs) has been proposed. AEs explore an alternative reality of ``no matter what'', where irrelevant features are substituted with alternative features (e.g., ``republicans'' -> ``democrats'') within the same attribute (e.g., ``politics'') while maintaining a similar prediction output. This serves to validate whether the specified attributes influence AI model predictions. Despite the promise of AEs, there is a lack of computational approaches to systematically generate them, particularly in the text domain, where creating AEs for AI text classifiers presents unique challenges. This paper addresses this challenge by formulating AE generation as an optimization problem and introducing NoMatterXAI, a novel algorithm that generates AEs for text classification tasks. Our approach achieves high fidelity of up to 95% while preserving context similarity of over 90% across multiple models and datasets. A human study further validates the effectiveness of AEs in explaining AI text classifiers to end users.
In the era of costly pre-training of large language models, ensuring the intellectual property rights of model owners, and insuring that said models are responsibly deployed, is becoming increasingly important. To this end, we propose model watermarking via passthrough layers, which are added to existing pre-trained networks and trained using a self-supervised loss such that the model produces high-entropy output when prompted with a unique private key, and acts normally otherwise. Unlike existing model watermarking methods, our method is fully task-agnostic, and can be applied to both classification and sequence-to-sequence tasks without requiring advanced access to downstream fine-tuning datasets. We evaluate the proposed passthrough layers on a wide range of downstream tasks, and show experimentally our watermarking method achieves a near-perfect watermark extraction accuracy and false-positive rate in most cases without damaging original model performance. Additionally, we show our method is robust to both downstream fine-tuning, fine-pruning, and layer removal attacks, and can be trained in a fraction of the time required to train the original model. Code is available in the paper.
Boosting Short Text Classification with Multi-Source Information Exploration and Dual-Level Contrastive Learning
PDF ↗Short text classification, as a research subtopic in natural language processing, is more challenging due to its semantic sparsity and insufficient labeled samples in practical scenarios. We propose a novel model named MI-DELIGHT for short text classification in this work. Specifically, it first performs multi-source information (i.e., statistical information, linguistic information, and factual information) exploration to alleviate the sparsity issues. Then, the graph learning approach is adopted to learn the representation of short texts, which are presented in graph forms. Moreover, we introduce a dual-level (i.e., instance-level and cluster-level) contrastive learning auxiliary task to effectively capture different-grained contrastive information within massive unlabeled data. Meanwhile, previous models merely perform the main task and auxiliary tasks in parallel, without considering the relationship among tasks. Therefore, we introduce a hierarchical architecture to explicitly model the correlations between tasks. We conduct extensive experiments across various benchmark datasets, demonstrating that MI-DELIGHT significantly surpasses previous competitive models. It even outperforms popular large language models on several datasets.
Open intent classification is critical for the development of dialogue systems, aiming to accurately classify known intents into their corresponding classes while identifying unknown intents. Prior boundary-based methods assumed known intents fit within compact spherical regions, focusing on coarse-grained representation and precise spherical decision boundaries. However, these assumptions are often violated in practical scenarios, making it difficult to distinguish known intent classes from unknowns using a single spherical boundary. To tackle these issues, we propose a Multi-granularity Open intent classification method via adaptive Granular-Ball decision boundary (MOGB). Our MOGB method consists of two modules: representation learning and decision boundary acquiring. To effectively represent the intent distribution, we design a hierarchical representation learning method. This involves iteratively alternating between adaptive granular-ball clustering and nearest sub-centroid classification to capture fine-grained semantic structures within known intent classes. Furthermore, multi-granularity decision boundaries are constructed for open intent classification by employing granular-balls with varying centroids and radii. Extensive experiments conducted on three public datasets demonstrate the effectiveness of our proposed method.
Model editing aims at selectively updating a small subset of a neural model's parameters with an interpretable strategy to achieve desired modifications. It can significantly reduce computational costs to adapt to large language models(LLMs). Given its ability to precisely target critical components within LLMs, model editing shows great potential for efficient fine-tuning applications. In this work, we investigate model editing to serve as an efficient method for adapting LLMs to solve aspect-based sentiment classification. Through causal interventions, we trace and determine which neuron hidden states are essential for the model’s predictions. By performing interventions and restorations on each component of an LLM, we identify the importance of these components for aspect-based sentiment classification. Our findings reveal that a distinct set of mid-layer representations is essential for detecting the sentiment polarity of given aspect words. Leveraging these insights, we develop a model editing approach that focuses exclusively on these critical parts of the LLM, leading to a more efficient method for adapting LLMs. Our in and out of domain experiments demonstrate that this approach achieves competitive results compared to the currently strongest methods with significantly fewer trainable parameters, highlighting a more efficient and interpretable fine-tuning strategy.
Uncertainty estimation has been widely applied for trustworthy automatic speech recognition (ASR) systems across training and inference stages. In the training stage, previous studies show that uncertainty can facilitate self-training by filtering out unlabeled data samples with high uncertainty. However, the current sequence-level uncertainty estimation method for connectionist temporal classification (CTC) based ASR models drops the output probability information and depends only on the textual distance of decoded predictions. In this study, we argue that this results in limited performance improvement and propose a novel output probability-based sequence-level uncertainty estimation method. We also categorize uncertainty as pseudo-label uncertainty and in-training uncertainty for the self-training process. Finally, we present uncertainty-aware self-training for CTC-based ASR models and experimentally show the effectiveness of the proposed method compared to the baselines.
Emotion recognition in conversation (ERC) has been promoted with diverse approaches in the recent years. However, many studies have pointed out that emotion shift and confusing labels make it difficult for models to distinguish between different emotions. Existing ERC models suffer from these problems when the emotions are forced to be mapped into single label. In this paper, we utilize our strategies for extending single label to multi-labels. We then propose a multi-label classification framework for emotion recognition in conversation (ML-ERC). Specifically, we introduce weighted supervised contrastive learning tailored for multi-label, which can easily applied to previous ERC models. The empirical results on existing task with single label support the efficacy of our approach, which is more effective in the most challenging settings: emotion shift or confusing labels. We also evaluate ML-ERC with the multi-labels we produced to support our contrastive learning scheme.
Named Entity Recognition (NER) is a fundamental problem in natural language processing (NLP). However, the task of extracting longer entity spans (e.g., awards) from extended texts (e.g., homepages) is barely explored. Current NER methods predominantly fall into two categories: span-based methods and generation-based methods. Span-based methods require the enumeration of all possible token-pair spans, followed by classification on each span, resulting in substantial redundant computations and excessive GPU memory usage. In contrast, generation-based methods involve prompting or fine-tuning large language models (LLMs) to adapt to downstream NER tasks. However, these methods struggle with the accurate generation of longer spans and often incur significant time costs for effective finetuning. To address these challenges, this paper introduces a lightweight span-based NER method called SeNER, which incorporates a bidirectional arrow attention mechanism coupled with LogN-Scaling on the [CLS] token to embed long texts effectively, and comprises a novel bidirectional sliding-window plus-shaped attention (BiSPA) mechanism to reduce redundant candidate token-pair spans significantly and model interactions between token-pair spans simultaneously. Extensive experiments demonstrate that our method achieves state-of-the-art extraction accuracy on three long NER datasets and is capable of extracting entities from long texts in a GPU-memory-friendly manner.
In practical applications, it is often necessary to transfer knowledge from large pretrained models to small ones with various architectures for tackling different tasks. The Learngene framework, proposed recently, firstly extracts one compact module termed as learngene from a large well-trained model, after which learngene is used to build descendant models for handling diverse tasks. In this paper, we aim to explore extracting and inheriting learngene which can be generalized across different model architectures and tasks, remaining understudied in previous works. Inspired by the existing observations that large kernel convolutional neural networks (CNNs) exhibit significant generalization potential across various architectures and tasks, we propose a novel two-stage Learngene method termed CLKG (Convolutional Learngene for Knowledge Generalization), which inherits convolutional kernels containing generalized knowledge as learngene to build diverse models for multiple tasks. Specifically, we construct an auxiliary model comprised of small kernels and train it through dense feature distillation to inherit the feature extraction ability from large kernel CNNs. After distillation, we select certain kernels from the auxiliary model as learngene based on three criteria: direct kernel extraction, priority to edge kernels, and continuous kernel selection. Subsequently, we adapt learngene according to the width of the descendant models and use it to initialize the backbone part of descendant models. Experiments on diverse vision tasks such as image classification, object detection and semantic segmentation demonstrate the superiority of CLKG. For example, compared with from scratch training, it brings 2.89% improvements on VOC12+SBD, and reduces around 2x training data volume and training epochs to achieve better results. Furthermore, compared to knowledge distillation method, CLKG significantly reduces negative transfer on certain datasets, e.g., achieves 1.88% performance improvements on NAO dataset despite domain differences.
FedSA: A Unified Representation Learning via Semantic Anchors for Prototype-based Federated Learning
PDF ↗Prototype-based federated learning has emerged as a promising approach that shares lightweight prototypes to transfer knowledge among clients with data heterogeneity in a model-agnostic manner. However, existing methods often collect prototypes directly from local models, which inevitably introduce inconsistencies into representation learning due to the biased data distributions and differing model architectures among clients. In this paper, we identify that both statistical and model heterogeneity create a vicious cycle of representation inconsistency, classifier divergence, and skewed prototype alignment, which negatively impacts the performance of clients. To break the vicious cycle, we propose a novel framework named Federated Learning via Semantic Anchors (FedSA) to decouple the generation of prototypes from local representation learning. We introduce a novel perspective that uses simple yet effective semantic anchors serving as prototypes to guide local models in learning consistent representations. By incorporating semantic anchors, we further propose anchor-based regularization with margin-enhanced contrastive learning and anchor-based classifier calibration to correct feature extractors and calibrate classifiers across clients, achieving intra-class compactness and inter-class separability of prototypes while ensuring consistent decision boundaries. We then update the semantic anchors with these consistent and discriminative prototypes, which iteratively encourage clients to collaboratively learn a unified data representation with robust generalization. Extensive experiments under both statistical and model heterogeneity settings show that FedSA significantly outperforms existing prototype-based FL methods on various classification tasks.
Multi-modality pre-training paradigm that aligns protein sequences and biological descriptions has learned general protein representations and achieved promising performance in various downstream applications. However, these works were still unable to replicate the extraordinary success of language-supervised visual foundation models due to the ineffective usage of aligned protein-text paired data and the lack of an effective function-informed pre-training paradigm. To address these issues, this paper curates a large-scale protein-text paired dataset called ProtAnno with a property-driven sampling strategy, and introduces a novel function-informed protein pre-training paradigm. Specifically, the sampling strategy determines selecting probability based on the sample confidence and property coverage, balancing the data quality and data quantity in face of large-scale noisy data. Furthermore, motivated by significance of the protein specific functional mechanism, the proposed paradigm explicitly model protein static and dynamic functional segments by two segment-wise pre-training objectives, injecting fine-grained information in a function-informed manner. Leveraging all these innovations, we develop ProtCLIP, a multi-modality foundation model that comprehensively represents function-aware protein embeddings. On 22 different protein benchmarks within 5 types, including protein functionality classification, mutation effect prediction, cross-modal transformation, semantic similarity inference and protein-protein interaction prediction, our ProtCLIP consistently achieves SOTA performance, with remarkable improvements of 75% on average in five cross-modal transformation benchmarks, 59.9% in GO-CC and 39.7% in GO-BP protein function prediction. The experimental results verify the extraordinary potential of ProtCLIP serving as the protein multi-modality foundation model.
Batch Selection for Multi-Label Classification Guided by Uncertainty and Dynamic Label Correlations
PDF ↗The accuracy of deep neural networks is significantly influenced by the effectiveness of mini-batch construction during training. In single-label scenarios, such as binary and multi-class classification tasks, it has been demonstrated that batch selection algorithms preferring samples with higher uncertainty achieve better performance than difficulty-based methods. Although there are two batch selection methods tailored for multi-label data, none of them leverage important uncertainty information. Adapting the concept of uncertainty to multi-label data is not a trivial task, since there are two issues that should be tackled. First, traditional variance or entropy-based uncertainty measures ignore fluctuations of predictions within sliding windows and the importance of the current model state. Second, existing multi-label methods do not explicitly exploit the label correlations, particularly the uncertainty-based label correlations that evolve during the training process. In this paper, we propose an uncertainty-based multi-label batch selection algorithm. It assesses uncertainty for each label by considering differences between successive predictions and the confidence of current outputs, and further leverages dynamic uncertainty-based label correlations to emphasize instances whose uncertainty is synergistically expressed across multiple labels. Empirical studies demonstrate the effectiveness of our method in improving the performance and accelerating the convergence of various multi-label deep learning models.
Hyperdimensional computing (HDC) is an approach from the cognitive science literature for solving information processing tasks using data represented as high-dimensional random vectors. The technique has a rigorous mathematical backing, and is easy to implement in energy-efficient and highly parallel hardware like FPGAs and "processing-in-memory" architectures. The effectiveness of HDC in machine learning largely depends on how raw data is mapped to high-dimensional space. In this work, we propose NysHD, a new method for constructing this mapping that is based on the Nyström method from the literature on kernel approximation. Our approach provides a simple recipe to turn any user-defined positive-semidefinite similarity function into an equivalent mapping in HDC. There is a vast literature on the design of such functions for learning problems. Our approach provides a mechanism to import them into the HDC setting, expanding the types of problems that can be tackled using HDC. Empirical evaluation against existing HDC encoding methods shows that NysHD can achieve, on average, 11% and 17% better classification accuracy on graph and string datasets respectively.
Score-based generative models can effectively learn the distribution of data by estimating the gradient of the distribution. Due to the multi-step denoising characteristic, researchers have recently considered combining score-based generative models with the gradient boosting algorithm, a multi-step supervised learning algorithm, to solve supervised learning tasks. However, existing generative model algorithms are often limited by the stochastic nature of the models and the long inference time, impacting prediction performances. Therefore, we propose a Supervised Score-based Model (SSM), which can be viewed as a gradient boosting algorithm combining score matching. We provide a theoretical analysis of learning and sampling for SSM to balance inference time and prediction accuracy. Via the ablation experiment in selected examples, we demonstrate the outstanding performances of the proposed techniques. Additionally, we compare our model with other probabilistic models, including Natural Gradient Boosting (NGboost), Classification and Regression Diffusion Models (CARD), Diffusion Boosted Trees (DBT), and non-probabilistic gradient boosting models. The experimental results show that our model outperforms existing models in both accuracy and inference time.
In multi-dimensional classification (MDC), the classifier chain approach is based on a chain structure to model dependencies between class spaces. However, current research on constructing a chain order is usually based on a greedy criterion or random generation, which is highly likely to lead to an incorrect chain order and fit incorrect class dependencies. Moreover, existing classifier chain-based approaches do not consider the misleading effects of irrelevant input features on the classifiers. To fill the above gap, a classifier chain-based approach incorporating evolutionary chain order optimization and feature selection (ECCO) is proposed. Specifically, this approach designs a meta-heuristic algorithm to optimize the chain order of multiple classifiers. Simultaneously, the approach selects dimension-specific feature combinations that are more conducive to class prediction of each dimension. These strategies enhance the class prediction capability of the constructed MDC model. Comparative experiments on 14 real datasets validate that ECCO outperforms 7 state-of-the-art MDC approaches.
Adaptive optimizers such as Adam and RMSProp have gained attraction in complex neural networks, including generative adversarial networks (GANs) and Transformers, thanks to their stable performance and fast convergence compared to non-adaptive optimizers. A frequently overlooked limitation of adaptive optimizers is that adjusting the learning rate of each dimension individually would ignore the knowledge of the whole loss landscape, resulting in slow updates of parameters, invalidating the learning rate adjustment strategy and eventually leading to widespread insufficient convergence of parameters. In this paper, we propose HVAdam, a novel optimizer that associates all dimensions of the parameters to find a new parameter update direction, leading to a refined parameter update strategy for an increased convergence rate. We validated HVAdam in extensive experiments, showing its faster convergence, higher accuracy, and more stable performance on image classification, image generation, and natural language processing tasks. Particularly, HVAdam achieves a significant improvement on GANs compared with other state-of-the-art methods, especially in Wasserstein-GAN (WGAN) and its improved version with gradient penalty (WGAN-GP).
In Continual Learning (CL), while existing work primarily focuses on the multi-class classification task, there has been limited research on Multi-Label Learning (MLL). In practice, MLL datasets are often class-imbalanced, making it inherently challenging, a problem that is even more acute in CL. Due to its sensitivity to imbalance, Macro-AUC is an appropriate and widely used measure in MLL. However, there is no research to optimize Macro-AUC in MLCL specifically. To fill this gap, in this paper, we propose a new memory replay-based method to tackle the imbalance issue for Macro-AUC-oriented MLCL. Specifically, inspired by recent theory work, we propose a new Reweighted Label-Distribution-Aware Margin (RLDAM) loss. Furthermore, to be compatible with the RLDAM loss, a new memory-updating strategy named Weight Retain Updating (WRU) is proposed to maintain the numbers of positive and negative instances of the original dataset in memory. Theoretically, we provide superior generalization analyses of the RLDAM-based algorithm in terms of Macro-AUC, separately in batch MLL and MLCL settings. This is the first work to offer theoretical generalization analyses in MLCL to our knowledge. Finally, a series of experimental results illustrate the effectiveness of our method over several baselines.
Assessing Pre-Trained Models for Transfer Learning Through Distribution of Spectral Components
PDF ↗Pre-trained model assessment for transfer learning aims to identify the optimal candidate for the downstream tasks from a model hub, without the need of time-consuming fine-tuning. Existing advanced works mainly focus on analyzing the intrinsic characteristics of the entire features extracted by each pre-trained model or how well such features fit the target labels. This paper proposes a novel perspective for pre-trained model assessment through the Distribution of Spectral Components (DISCO). Through singular value decomposition of features extracted from pre-trained models, we investigate different spectral components and observe that they possess distinct transferability, contributing diversely to the fine-tuning performance. Inspired by this, we propose an assessment method based on the distribution of spectral components which measures the proportions of their corresponding singular values. Pre-trained models with features concentrating on more transferable components are regarded as better choices for transfer learning. We further leverage the labels of downstream data to better estimate the transferability of each spectral component and derive the final assessment criterion. Our proposed method is flexible and can be applied to both classification and regression tasks. We conducted comprehensive experiments across three benchmarks and two tasks including image classification and object detection, demonstrating that our method achieves state-of-the-art performance in choosing proper pre-trained models from the model hub for transfer learning.