DQ-LoRe: Dual Queries with Low Rank Approximation Re-ranking for In-Context Learning

Recent advances in natural language processing, primarily propelled by Large Language Models (LLMs), have showcased their remarkable capabilities grounded in in-context learning. A promising avenue for guiding LLMs in intricate reasoning tasks involves the utilization of intermediate reasoning steps within the Chain-of-Thought (CoT) paradigm. Nevertheless, the central challenge lies in the effective selection of exemplars for facilitating in-context learning. In this study, we introduce a framework that leverages Dual Queries and Low-rank approximation Re-ranking (DQ-LoRe) to automatically select exemplars for in-context learning. Dual Queries first query LLM to obtain LLM-generated knowledge such as CoT, then query the retriever to obtain the final exemplars via both question and the knowledge. Moreover, for the second query, LoRe employs dimensionality reduction techniques to refine exemplar selection, ensuring close alignment with the input question's knowledge. Through extensive experiments, we demonstrate that DQ-LoRe significantly outperforms prior state-of-the-art methods in the automatic selection of exemplars for GPT-4, enhancing performance from 92.5\% to 94.2\%. Our comprehensive analysis further reveals that DQ-LoRe consistently outperforms retrieval-based approaches in terms of both performance and adaptability, especially in scenarios characterized by distribution shifts. DQ-LoRe pushes the boundaries of in-context learning and opens up new avenues for addressing complex reasoning challenges. We will release the code soon.

Practical Parallel Algorithms for Non-Monotone Submodular Maximization

Submodular maximization has found extensive applications in various domains within the field of artificial intelligence, including but not limited to machine learning, computer vision, and natural language processing. With the increasing size of datasets in these domains, there is a pressing need to develop efficient and parallelizable algorithms for submodular maximization. One measure of the parallelizability of a submodular maximization algorithm is its adaptive complexity, which indicates the number of sequential rounds where a polynomial number of queries to the objective function can be executed in parallel. In this paper, we study the problem of non-monotone submodular maximization subject to a knapsack constraint, and propose the first combinatorial algorithm achieving an $(8+\epsilon)$-approximation under $\mathcal{O}(\log n)$ adaptive complexity, which is \textit{optimal} up to a factor of $\mathcal{O}(\log\log n)$. Moreover, we also propose the first algorithm with both provable approximation ratio and sublinear adaptive complexity for the problem of non-monotone submodular maximization subject to a $k$-system constraint. As a by-product, we show that our two algorithms can also be applied to the special case of submodular maximization subject to a cardinality constraint, and achieve performance bounds comparable with those of state-of-the-art algorithms. Finally, the effectiveness of our approach is demonstrated by extensive experiments on real-world applications.

EntRED: Benchmarking Relation Extraction with Fewer Shortcuts

Entity names play an effective role in relation extraction (RE) and often influence model performance. As a result, the entity names in the benchmarks' test sets significantly influence the evaluation of RE models. In this work, we find that the standard RE benchmarks' datasets have a large portion of incorrect entity annotations, low entity name diversity, and are prone to have shortcuts from entity names to ground-truth relations. These issues make the standard benchmarks far from reflecting the real-world scenarios. Hence, in this work, we present EntRED, a challenging RE benchmark with reduced shortcuts and higher diversity of entities. To build EntRED, we propose an end-to-end entity replacement pipeline based on causal inference (CI): ERIC. ERIC performs type-constrained replacements on entities to reduce the shortcuts from entity bias to ground-truth relations. ERIC applies CI in two aspects: 1) targeting the instances that need entity replacements, and 2) determining the candidate entities for replacements. We apply ERIC on TACRED to produce EntRED. Our EntRED evaluates whether the RE model can correctly extract the relations from the text instead of relying on entity bias. Empirical results reveal that even the strong RE model has a significant performance drop on EntRED, which memorizes entity name patterns instead of reasoning from the textual context. We release ERIC's source code and the EntRED benchmark at https://github.com/wangywUST/ENTRED.

LSGNN: Towards General Graph Neural Network in Node Classification by Local Similarity

Heterophily has been considered as an issue that hurts the performance of Graph Neural Networks (GNNs). To address this issue, some existing work uses a graph-level weighted fusion of the information of multi-hop neighbors to include more nodes with homophily. However, the heterophily might differ among nodes, which requires to consider the local topology. Motivated by it, we propose to use the local similarity (LocalSim) to learn node-level weighted fusion, which can also serve as a plug-and-play module. For better fusion, we propose a novel and efficient Initial Residual Difference Connection (IRDC) to extract more informative multi-hop information. Moreover, we provide theoretical analysis on the effectiveness of LocalSim representing node homophily on synthetic graphs. Extensive evaluations over real benchmark datasets show that our proposed method, namely Local Similarity Graph Neural Network (LSGNN), can offer comparable or superior state-of-the-art performance on both homophilic and heterophilic graphs. Meanwhile, the plug-and-play model can significantly boost the performance of existing GNNs. Our code is provided at https://github.com/draym28/LSGNN.

Adaptive adversarial training method for improving multi-scale GAN based on generalization bound theory

In recent years, multi-scale generative adversarial networks (GANs) have been proposed to build generalized image processing models based on single sample. Constraining on the sample size, multi-scale GANs have much difficulty converging to the global optimum, which ultimately leads to limitations in their capabilities. In this paper, we pioneered the introduction of PAC-Bayes generalized bound theory into the training analysis of specific models under different adversarial training methods, which can obtain a non-vacuous upper bound on the generalization error for the specified multi-scale GAN structure. Based on the drastic changes we found of the generalization error bound under different adversarial attacks and different training states, we proposed an adaptive training method which can greatly improve the image manipulation ability of multi-scale GANs. The final experimental results show that our adaptive training method in this paper has greatly contributed to the improvement of the quality of the images generated by multi-scale GANs on several image manipulation tasks. In particular, for the image super-resolution restoration task, the multi-scale GAN model trained by the proposed method achieves a 100% reduction in natural image quality evaluator (NIQE) and a 60% reduction in root mean squared error (RMSE), which is better than many models trained on large-scale datasets.

PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation

The rational design of novel molecules with desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied targets. Here, we propose PGMG, a pharmacophore-guided deep learning approach for bioactivate molecule generation. Through the guidance of pharmacophore, PGMG provides a flexible strategy to generate bioactive molecules with structural diversity in various scenarios using a trained variational autoencoder. We show that PGMG can generate molecules matching given pharmacophore models while maintaining a high level of validity, uniqueness, and novelty. In the case studies, we demonstrate the application of PGMG to generate bioactive molecules in ligand-based and structure-based drug de novo design, as well as in lead optimization scenarios. Overall, the flexibility and effectiveness of PGMG make it a useful tool for accelerating the drug discovery process.

Classification of datasets with imputed missing values: does imputation quality matter?

Classifying samples in incomplete datasets is a common aim for machine learning practitioners, but is non-trivial. Missing data is found in most real-world datasets and these missing values are typically imputed using established methods, followed by classification of the now complete, imputed, samples. The focus of the machine learning researcher is then to optimise the downstream classification performance. In this study, we highlight that it is imperative to consider the quality of the imputation. We demonstrate how the commonly used measures for assessing quality are flawed and propose a new class of discrepancy scores which focus on how well the method recreates the overall distribution of the data. To conclude, we highlight the compromised interpretability of classifier models trained using poorly imputed data.

Diversifying Agent's Behaviors in Interactive Decision Models

Modelling other agents' behaviors plays an important role in decision models for interactions among multiple agents. To optimise its own decisions, a subject agent needs to model what other agents act simultaneously in an uncertain environment. However, modelling insufficiency occurs when the agents are competitive and the subject agent can not get full knowledge about other agents. Even when the agents are collaborative, they may not share their true behaviors due to their privacy concerns. In this article, we investigate into diversifying behaviors of other agents in the subject agent's decision model prior to their interactions. Starting with prior knowledge about other agents' behaviors, we use a linear reduction technique to extract representative behavioral features from the known behaviors. We subsequently generate their new behaviors by expanding the features and propose two diversity measurements to select top-K behaviors. We demonstrate the performance of the new techniques in two well-studied problem domains. This research will contribute to intelligent systems dealing with unknown unknowns in an open artificial intelligence world.

Bayes in Wonderland! Predictive supervised classification inference hits unpredictability

The marginal Bayesian predictive classifiers (mBpc) as opposed to the simultaneous Bayesian predictive classifiers (sBpc), handle each data separately and hence tacitly assumes the independence of the observations. However, due to saturation in learning of generative model parameters, the adverse effect of this false assumption on the accuracy of mBpc tends to wear out in face of increasing amount of training data; guaranteeing the convergence of these two classifiers under de Finetti type of exchangeability. This result however, is far from trivial for the sequences generated under Partition exchangeability (PE), where even umpteen amount of training data is not ruling out the possibility of an unobserved outcome (Wonderland!). We provide a computational scheme that allows the generation of the sequences under PE. Based on that, with controlled increase of the training data, we show the convergence of the sBpc and mBpc. This underlies the use of simpler yet computationally more efficient marginal classifiers instead of simultaneous. We also provide a parameter estimation of the generative model giving rise to the partition exchangeable sequence as well as a testing paradigm for the equality of this parameter across different samples. The package for Bayesian predictive supervised classifications, parameter estimation and hypothesis testing of the Ewens Sampling formula generative model is deposited on CRAN as PEkit package and free available from https://github.com/AmiryousefiLab/PEkit.

Structure-Aware Label Smoothing for Graph Neural Networks

Representing a label distribution as a one-hot vector is a common practice in training node classification models. However, the one-hot representation may not adequately reflect the semantic characteristics of a node in different classes, as some nodes may be semantically close to their neighbors in other classes. It would cause over-confidence since the models are encouraged to assign full probabilities when classifying every node. While training models with label smoothing can ease this problem to some degree, it still fails to capture the nodes' semantic characteristics implied by the graph structures. In this work, we propose a novel SALS (\textit{Structure-Aware Label Smoothing}) method as an enhancement component to popular node classification models. SALS leverages the graph structures to capture the semantic correlations between the connected nodes and generate the structure-aware label distribution to replace the original one-hot label vectors, thus improving the node classification performance without inference costs. Extensive experiments on seven node classification benchmark datasets reveal the effectiveness of our SALS on improving both transductive and inductive node classification. Empirical results show that SALS is superior to the label smoothing method and enhances the node classification models to outperform the baseline methods.