While graph heterophily has been extensively studied in recent years, a fundamental research question largely remains nascent: How and to what extent will graph heterophily affect the prediction performance of graph neural networks (GNNs)? In this paper, we aim to demystify the impact of graph heterophily on GNN spectral filters. Our theoretical results show that it is essential to design adaptive polynomial filters that adapts different degrees of graph heterophily to guarantee the generalization performance of GNNs. Inspired by our theoretical findings, we propose a simple yet powerful GNN named GPatcher by leveraging the MLP-Mixer architectures. Our approach comprises two main components: (1) an adaptive patch extractor function that automatically transforms each node's non-Euclidean graph representations to Euclidean patch representations given different degrees of heterophily, and (2) an efficient patch mixer function that learns salient node representation from both the local context information and the global positional information. Through extensive experiments, the GPatcher model demonstrates outstanding performance on node classification compared with popular homophily GNNs and state-of-the-art heterophily GNNs.

Despite significant progress having been made in question answering on tabular data (Table QA), it's unclear whether, and to what extent existing Table QA models are robust to task-specific perturbations, e.g., replacing key question entities or shuffling table columns. To systematically study the robustness of Table QA models, we propose a benchmark called RobuT, which builds upon existing Table QA datasets (WTQ, WikiSQL-Weak, and SQA) and includes human-annotated adversarial perturbations in terms of table header, table content, and question. Our results indicate that both state-of-the-art Table QA models and large language models (e.g., GPT-3) with few-shot learning falter in these adversarial sets. We propose to address this problem by using large language models to generate adversarial examples to enhance training, which significantly improves the robustness of Table QA models. Our data and code is publicly available at https://github.com/yilunzhao/RobuT.

Long sequences of text are challenging in the context of transformers, due to quadratic memory increase in the self-attention mechanism. As this issue directly affects the translation from natural language to SQL queries (as techniques usually take as input a concatenated text with the question and the database schema), we present techniques that allow long text sequences to be handled by transformers with up to 512 input tokens. We propose a training process with database schema pruning (removal of tables and columns names that are useless for the query of interest). In addition, we used a multilingual approach with the mT5-large model fine-tuned with a data-augmented Spider dataset in four languages simultaneously: English, Portuguese, Spanish, and French. Our proposed technique used the Spider dataset and increased the exact set match accuracy results from 0.718 to 0.736 in a validation dataset (Dev). Source code, evaluations, and checkpoints are available at: \underline{https://github.com/C4AI/gap-text2sql}.

Complex Query Answering (CQA) is an important and fundamental task for knowledge graph (KG) reasoning. Query encoding (QE) is proposed as a fast and robust solution to CQA. In the encoding process, most existing QE methods first parse the logical query into an executable computational direct-acyclic graph (DAG), then use neural networks to parameterize the operators, and finally, recursively execute these neuralized operators. However, the parameterization-and-execution paradigm may be potentially over-complicated, as it can be structurally simplified by a single neural network encoder. Meanwhile, sequence encoders, like LSTM and Transformer, proved to be effective for encoding semantic graphs in related tasks. Motivated by this, we propose sequential query encoding (SQE) as an alternative to encode queries for CQA. Instead of parameterizing and executing the computational graph, SQE first uses a search-based algorithm to linearize the computational graph to a sequence of tokens and then uses a sequence encoder to compute its vector representation. Then this vector representation is used as a query embedding to retrieve answers from the embedding space according to similarity scores. Despite its simplicity, SQE demonstrates state-of-the-art neural query encoding performance on FB15k, FB15k-237, and NELL on an extended benchmark including twenty-nine types of in-distribution queries. Further experiment shows that SQE also demonstrates comparable knowledge inference capability on out-of-distribution queries, whose query types are not observed during the training process.

Resting-state functional magnetic resonance imaging (rs-fMRI) can reflect spontaneous neural activities in brain and is widely used for brain disorder analysis.Previous studies propose to extract fMRI representations through diverse machine/deep learning methods for subsequent analysis. But the learned features typically lack biological interpretability, which limits their clinical utility. From the view of graph theory, the brain exhibits a remarkable modular structure in spontaneous brain functional networks, with each module comprised of functionally interconnected brain regions-of-interest (ROIs). However, most existing learning-based methods for fMRI analysis fail to adequately utilize such brain modularity prior. In this paper, we propose a Brain Modularity-constrained dynamic Representation learning (BMR) framework for interpretable fMRI analysis, consisting of three major components: (1) dynamic graph construction, (2) dynamic graph learning via a novel modularity-constrained graph neural network(MGNN), (3) prediction and biomarker detection for interpretable fMRI analysis. Especially, three core neurocognitive modules (i.e., salience network, central executive network, and default mode network) are explicitly incorporated into the MGNN, encouraging the nodes/ROIs within the same module to share similar representations. To further enhance discriminative ability of learned features, we also encourage the MGNN to preserve the network topology of input graphs via a graph topology reconstruction constraint. Experimental results on 534 subjects with rs-fMRI scans from two datasets validate the effectiveness of the proposed method. The identified discriminative brain ROIs and functional connectivities can be regarded as potential fMRI biomarkers to aid in clinical diagnosis.

Drug repurposing (or repositioning) is the process of finding new therapeutic uses for drugs already approved by drug regulatory authorities (e.g., the Food and Drug Administration (FDA) and Therapeutic Goods Administration (TGA)) for other diseases. This involves analyzing the interactions between different biological entities, such as drug targets (genes/proteins and biological pathways) and drug properties, to discover novel drug-target or drug-disease relations. Artificial intelligence methods such as machine learning and deep learning have successfully analyzed complex heterogeneous data in the biomedical domain and have also been used for drug repurposing. This study presents a novel unsupervised machine learning framework that utilizes a graph-based autoencoder for multi-feature type clustering on heterogeneous drug data. The dataset consists of 438 drugs, of which 224 are under clinical trials for COVID-19 (category A). The rest are systematically filtered to ensure the safety and efficacy of the treatment (category B). The framework solely relies on reported drug data, including its pharmacological properties, chemical/physical properties, interaction with the host, and efficacy in different publicly available COVID-19 assays. Our machine-learning framework reveals three clusters of interest and provides recommendations featuring the top 15 drugs for COVID-19 drug repurposing, which were shortlisted based on the predicted clusters that were dominated by category A drugs. The anti-COVID efficacy of the drugs should be verified by experimental studies. Our framework can be extended to support other datasets and drug repurposing studies, given open-source code and data availability.

The COVID-19 Infodemic had an unprecedented impact on health behaviors and outcomes at a global scale. While many studies have focused on a qualitative and quantitative understanding of misinformation, including sentiment analysis, there is a gap in understanding the emotion-carriers of misinformation and their differences across geographies. In this study, we characterized emotion carriers and their impact on vaccination rates in India and the United States. A manually labelled dataset was created from 2.3 million tweets and collated with three publicly available datasets (CoAID, AntiVax, CMU) to train deep learning models for misinformation classification. Misinformation labelled tweets were further analyzed for behavioral aspects by leveraging Plutchik Transformers to determine the emotion for each tweet. Time series analysis was conducted to study the impact of misinformation on spatial and temporal characteristics. Further, categorical classification was performed using transformer models to assign categories for the misinformation tweets. Word2Vec+BiLSTM was the best model for misinformation classification, with an F1-score of 0.92. The US had the highest proportion of misinformation tweets (58.02%), followed by the UK (10.38%) and India (7.33%). Disgust, anticipation, and anger were associated with an increased prevalence of misinformation tweets. Disgust was the predominant emotion associated with misinformation tweets in the US, while anticipation was the predominant emotion in India. For India, the misinformation rate exhibited a lead relationship with vaccination, while in the US it lagged behind vaccination. Our study deciphered that emotions acted as differential carriers of misinformation across geography and time. These carriers can be monitored to develop strategic interventions for countering misinformation, leading to improved public health.

This paper is concerned with a finite-horizon inverse control problem, which has the goal of inferring, from observations, the possibly non-convex and non-stationary cost driving the actions of an agent. In this context, we present a result that enables cost estimation by solving an optimization problem that is convex even when the agent cost is not and when the underlying dynamics is nonlinear, non-stationary and stochastic. To obtain this result, we also study a finite-horizon forward control problem that has randomized policies as decision variables. For this problem, we give an explicit expression for the optimal solution. Moreover, we turn our findings into algorithmic procedures and we show the effectiveness of our approach via both in-silico and experimental validations with real hardware. All the experiments confirm the effectiveness of our approach.

Contrary to the typical reward-maximizing policy Generative Flow Networks (or GFlowNets for in RL [Mnih et al., 2015, Lillicrap et al., 2015, Haarnoja short) are a family of probabilistic agents that et al., 2017, Fujimoto et al., 2018, Haarnoja et al., 2018], learn to sample complex combinatorial structures GFlowNets aim to learn a stochastic policy for sampling through the lens of "inference as control". They composite objects x with probability proportional to the have shown great potential in generating highquality reward function R(x). This is desirable in many real-world and diverse candidates from a given energy tasks where the diversity of solutions is important, and we landscape. However, existing GFlowNets can be aim to sample a diverse set of high-reward candidates, including applied only to deterministic environments, and recommender systems [Kunaver and Požrl, 2017], fail in more general tasks with stochastic dynamics, drug discovery [Bengio et al., 2021a, Jain et al., 2022a], and which can limit their applicability. To overcome sampling causal models from a Bayesian posterior [Deleu this challenge, this paper introduces Stochastic et al., 2022], among others. GFlowNets, a new algorithm that extends GFlowNets to stochastic environments. By decomposing state transitions into two steps, Stochastic GFlowNets isolate environmental stochasticity and learn a dynamics model to capture it. Extensive experimental results demonstrate that Stochastic GFlowNets offer significant advantages over standard GFlowNets as well as MCMC-and RL-based approaches, on a variety of standard benchmarks Figure 1: An example illustrating the failure of existing with stochastic dynamics.

Source-free domain adaptation (SFDA) is compelling because it allows adapting an off-the-shelf model to a new domain using only unlabelled data. In this work, we apply existing SFDA techniques to a challenging set of naturally-occurring distribution shifts in bioacoustics, which are very different from the ones commonly studied in computer vision. We find existing methods perform differently relative to each other than observed in vision benchmarks, and sometimes perform worse than no adaptation at all. We propose a new simple method which outperforms the existing methods on our new shifts while exhibiting strong performance on a range of vision datasets. Our findings suggest that existing SFDA methods are not as generalizable as previously thought and that considering diverse modalities can be a useful avenue for designing more robust models.