Towards Cross-Modal Text-Molecule Retrieval with Better Modality Alignment

Cross-modal text-molecule retrieval model aims to learn a shared feature space of the text and molecule modalities for accurate similarity calculation, which facilitates the rapid screening of molecules with specific properties and activities in drug design. However, previous works have two main defects. First, they are inadequate in capturing modality-shared features considering the significant gap between text sequences and molecule graphs. Second, they mainly rely on contrastive learning and adversarial training for cross-modality alignment, both of which mainly focus on the first-order similarity, ignoring the second-order similarity that can capture more structural information in the embedding space. To address these issues, we propose a novel cross-modal text-molecule retrieval model with two-fold improvements. Specifically, on the top of two modality-specific encoders, we stack a memory bank based feature projector that contain learnable memory vectors to extract modality-shared features better. More importantly, during the model training, we calculate four kinds of similarity distributions (text-to-text, text-to-molecule, molecule-to-molecule, and molecule-to-text similarity distributions) for each instance, and then minimize the distance between these similarity distributions (namely second-order similarity losses) to enhance cross-modal alignment. Experimental results and analysis strongly demonstrate the effectiveness of our model. Particularly, our model achieves SOTA performance, outperforming the previously-reported best result by 6.4%.

GDDA: Semantic OOD Detection on Graphs under Covariate Shift via Score-Based Diffusion Models

Out-of-distribution (OOD) detection poses a significant challenge for Graph Neural Networks (GNNs), particularly in open-world scenarios with varying distribution shifts. Most existing OOD detection methods on graphs primarily focus on identifying instances in test data domains caused by either semantic shifts (changes in data classes) or covariate shifts (changes in data features), while leaving the simultaneous occurrence of both distribution shifts under-explored. In this work, we address both types of shifts simultaneously and introduce a novel challenge for OOD detection on graphs: graph-level semantic OOD detection under covariate shift. In this scenario, variations between the training and test domains result from the concurrent presence of both covariate and semantic shifts, where only graphs associated with unknown classes are identified as OOD samples (OODs). To tackle this challenge, we propose a novel two-phase framework called Graph Disentangled Diffusion Augmentation (GDDA). The first phase focuses on disentangling graph representations into domain-invariant semantic factors and domain-specific style factors. In the second phase, we introduce a novel distribution-shift-controlled score-based generative diffusion model that generates latent factors outside the training semantic and style spaces. Additionally, auxiliary pseudo-in-distribution (InD) and pseudo-OOD graph representations are employed to enhance the effectiveness of the energy-based semantic OOD detector. Extensive empirical studies on three benchmark datasets demonstrate that our approach outperforms state-of-the-art baselines.

Fair Data Generation via Score-based Diffusion Model

The fairness of AI decision-making has garnered increasing attention, leading to the proposal of numerous fairness algorithms. In this paper, we aim not to address this issue by directly introducing fair learning algorithms, but rather by generating entirely new, fair synthetic data from biased datasets for use in any downstream tasks. Additionally, the distribution of test data may differ from that of the training set, potentially impacting the performance of the generated synthetic data in downstream tasks. To address these two challenges, we propose a diffusion model-based framework, FADM: Fairness-Aware Diffusion with Meta-training. FADM introduces two types of gradient induction during the sampling phase of the diffusion model: one to ensure that the generated samples belong to the desired target categories, and another to make the sensitive attributes of the generated samples difficult to classify into any specific sensitive attribute category. To overcome data distribution shifts in the test environment, we train the diffusion model and the two classifiers used for induction within a meta-learning framework. Compared to other baselines, FADM allows for flexible control over the categories of the generated samples and exhibits superior generalization capability. Experiments on real datasets demonstrate that FADM achieves better accuracy and optimal fairness in downstream tasks.

Supervised Algorithmic Fairness in Distribution Shifts: A Survey

Supervised fairness-aware machine learning under distribution shifts is an emerging field that addresses the challenge of maintaining equitable and unbiased predictions when faced with changes in data distributions from source to target domains. In real-world applications, machine learning models are often trained on a specific dataset but deployed in environments where the data distribution may shift over time due to various factors. This shift can lead to unfair predictions, disproportionately affecting certain groups characterized by sensitive attributes, such as race and gender. In this survey, we provide a summary of various types of distribution shifts and comprehensively investigate existing methods based on these shifts, highlighting six commonly used approaches in the literature. Additionally, this survey lists publicly available datasets and evaluation metrics for empirical studies. We further explore the interconnection with related research fields, discuss the significant challenges, and identify potential directions for future studies.

Privacy-Preserving Sequential Recommendation with Collaborative Confusion

Sequential recommendation has attracted a lot of attention from both academia and industry, however the privacy risks associated to gathering and transferring users' personal interaction data are often underestimated or ignored. Existing privacy-preserving studies are mainly applied to traditional collaborative filtering or matrix factorization rather than sequential recommendation. Moreover, these studies are mostly based on differential privacy or federated learning, which often leads to significant performance degradation, or has high requirements for communication. In this work, we address privacy-preserving from a different perspective. Unlike existing research, we capture collaborative signals of neighbor interaction sequences and directly inject indistinguishable items into the target sequence before the recommendation process begins, thereby increasing the perplexity of the target sequence. Even if the target interaction sequence is obtained by attackers, it is difficult to discern which ones are the actual user interaction records. To achieve this goal, we propose a CoLlaborative-cOnfusion seqUential recommenDer, namely CLOUD, which incorporates a collaborative confusion mechanism to edit the raw interaction sequences before conducting recommendation. Specifically, CLOUD first calculates the similarity between the target interaction sequence and other neighbor sequences to find similar sequences. Then, CLOUD considers the shared representation of the target sequence and similar sequences to determine the operation to be performed: keep, delete, or insert. We design a copy mechanism to make items from similar sequences have a higher probability to be inserted into the target sequence. Finally, the modified sequence is used to train the recommender and predict the next item.

TencentLLMEval: A Hierarchical Evaluation of Real-World Capabilities for Human-Aligned LLMs

Large language models (LLMs) have shown impressive capabilities across various natural language tasks. However, evaluating their alignment with human preferences remains a challenge. To this end, we propose a comprehensive human evaluation framework to assess LLMs' proficiency in following instructions on diverse real-world tasks. We construct a hierarchical task tree encompassing 7 major areas covering over 200 categories and over 800 tasks, which covers diverse capabilities such as question answering, reasoning, multiturn dialogue, and text generation, to evaluate LLMs in a comprehensive and in-depth manner. We also design detailed evaluation standards and processes to facilitate consistent, unbiased judgments from human evaluators. A test set of over 3,000 instances is released, spanning different difficulty levels and knowledge domains. Our work provides a standardized methodology to evaluate human alignment in LLMs for both English and Chinese. We also analyze the feasibility of automating parts of evaluation with a strong LLM (GPT-4). Our framework supports a thorough assessment of LLMs as they are integrated into real-world applications. We have made publicly available the task tree, TencentLLMEval dataset, and evaluation methodology which have been demonstrated as effective in assessing the performance of Tencent Hunyuan LLMs. By doing so, we aim to facilitate the benchmarking of advances in the development of safe and human-aligned LLMs.

Pursuing Counterfactual Fairness via Sequential Autoencoder Across Domains

Recognizing the prevalence of domain shift as a common challenge in machine learning, various domain generalization (DG) techniques have been developed to enhance the performance of machine learning systems when dealing with out-of-distribution (OOD) data. Furthermore, in real-world scenarios, data distributions can gradually change across a sequence of sequential domains. While current methodologies primarily focus on improving model effectiveness within these new domains, they often overlook fairness issues throughout the learning process. In response, we introduce an innovative framework called Counterfactual Fairness-Aware Domain Generalization with Sequential Autoencoder (CDSAE). This approach effectively separates environmental information and sensitive attributes from the embedded representation of classification features. This concurrent separation not only greatly improves model generalization across diverse and unfamiliar domains but also effectively addresses challenges related to unfair classification. Our strategy is rooted in the principles of causal inference to tackle these dual issues. To examine the intricate relationship between semantic information, sensitive attributes, and environmental cues, we systematically categorize exogenous uncertainty factors into four latent variables: 1) semantic information influenced by sensitive attributes, 2) semantic information unaffected by sensitive attributes, 3) environmental cues influenced by sensitive attributes, and 4) environmental cues unaffected by sensitive attributes. By incorporating fairness regularization, we exclusively employ semantic information for classification purposes. Empirical validation on synthetic and real-world datasets substantiates the effectiveness of our approach, demonstrating improved accuracy levels while ensuring the preservation of fairness in the evolving landscape of continuous domains.

Adaptation Speed Analysis for Fairness-aware Causal Models

For example, in machine translation tasks, to achieve bidirectional translation between two languages, the source corpus is often used as the target corpus, which involves the training of two models with opposite directions. The question of which one can adapt most quickly to a domain shift is of significant importance in many fields. Specifically, consider an original distribution p that changes due to an unknown intervention, resulting in a modified distribution p*. In aligning p with p*, several factors can affect the adaptation rate, including the causal dependencies between variables in p. In real-life scenarios, however, we have to consider the fairness of the training process, and it is particularly crucial to involve a sensitive variable (bias) present between a cause and an effect variable. To explore this scenario, we examine a simple structural causal model (SCM) with a cause-bias-effect structure, where variable A acts as a sensitive variable between cause (X) and effect (Y). The two models, respectively, exhibit consistent and contrary cause-effect directions in the cause-bias-effect SCM. After conducting unknown interventions on variables within the SCM, we can simulate some kinds of domain shifts for analysis. We then compare the adaptation speeds of two models across four shift scenarios. Additionally, we prove the connection between the adaptation speeds of the two models across all interventions.

Fedward: Flexible Federated Backdoor Defense Framework with Non-IID Data

Federated learning (FL) enables multiple clients to collaboratively train deep learning models while considering sensitive local datasets' privacy. However, adversaries can manipulate datasets and upload models by injecting triggers for federated backdoor attacks (FBA). Existing defense strategies against FBA consider specific and limited attacker models, and a sufficient amount of noise to be injected only mitigates rather than eliminates FBA. To address these deficiencies, we introduce a Flexible Federated Backdoor Defense Framework (Fedward) to ensure the elimination of adversarial backdoors. We decompose FBA into various attacks, and design amplified magnitude sparsification (AmGrad) and adaptive OPTICS clustering (AutoOPTICS) to address each attack. Meanwhile, Fedward uses the adaptive clipping method by regarding the number of samples in the benign group as constraints on the boundary. This ensures that Fedward can maintain the performance for the Non-IID scenario. We conduct experimental evaluations over three benchmark datasets and thoroughly compare them to state-of-the-art studies. The results demonstrate the promising defense performance from Fedward, moderately improved by 33% $\sim$ 75 in clustering defense methods, and 96.98%, 90.74%, and 89.8% for Non-IID to the utmost extent for the average FBA success rate over MNIST, FMNIST, and CIFAR10, respectively.

A Self-Correcting Sequential Recommender

Sequential recommendations aim to capture users' preferences from their historical interactions so as to predict the next item that they will interact with. Sequential recommendation methods usually assume that all items in a user's historical interactions reflect her/his preferences and transition patterns between items. However, real-world interaction data is imperfect in that (i) users might erroneously click on items, i.e., so-called misclicks on irrelevant items, and (ii) users might miss items, i.e., unexposed relevant items due to inaccurate recommendations. To tackle the two issues listed above, we propose STEAM, a Self-correcTing sEquentiAl recoMmender. STEAM first corrects an input item sequence by adjusting the misclicked and/or missed items. It then uses the corrected item sequence to train a recommender and make the next item prediction.We design an item-wise corrector that can adaptively select one type of operation for each item in the sequence. The operation types are 'keep', 'delete' and 'insert.' In order to train the item-wise corrector without requiring additional labeling, we design two self-supervised learning mechanisms: (i) deletion correction (i.e., deleting randomly inserted items), and (ii) insertion correction (i.e., predicting randomly deleted items). We integrate the corrector with the recommender by sharing the encoder and by training them jointly. We conduct extensive experiments on three real-world datasets and the experimental results demonstrate that STEAM outperforms state-of-the-art sequential recommendation baselines. Our in-depth analyses confirm that STEAM benefits from learning to correct the raw item sequences.