We propose a new Tipping Point Generative Adversarial Network (TIP-GAN) for better characterizing potential climate tipping points in Earth system models. We describe an adversarial game to explore the parameter space of these models, detect upcoming tipping points, and discover the drivers of tipping points. In this setup, a set of generators learn to construct model configurations that will invoke a climate tipping point. The discriminator learns to identify which generators are generating each model configuration and whether a given configuration will lead to a tipping point. The discriminator is trained using an oracle (a surrogate climate model) to test if a generated model configuration leads to a tipping point or not. We demonstrate the application of this GAN to invoke the collapse of the Atlantic Meridional Overturning Circulation (AMOC). We share experimental results of modifying the loss functions and the number of generators to exploit the area of uncertainty in model state space near a climate tipping point. In addition, we show that our trained discriminator can predict AMOC collapse with a high degree of accuracy without the use of the oracle. This approach could generalize to other tipping points, and could augment climate modeling research by directing users interested in studying tipping points to parameter sets likely to induce said tipping points in their computationally intensive climate models.

A fundamental problem in signal processing is to denoise a signal. While there are many well-performing methods for denoising signals defined on regular supports, such as images defined on two-dimensional grids of pixels, many important classes of signals are defined over irregular domains such as graphs. This paper introduces two untrained graph neural network architectures for graph signal denoising, provides theoretical guarantees for their denoising capabilities in a simple setup, and numerically validates the theoretical results in more general scenarios. The two architectures differ on how they incorporate the information encoded in the graph, with one relying on graph convolutions and the other employing graph upsampling operators based on hierarchical clustering. Each architecture implements a different prior over the targeted signals. To numerically illustrate the validity of the theoretical results and to compare the performance of the proposed architectures with other denoising alternatives, we present several experimental results with real and synthetic datasets.

This paper applies eXplainable Artificial Intelligence (XAI) methods to investigate the socioeconomic disparities in COVID patient mortality. An Extreme Gradient Boosting (XGBoost) prediction model is built based on a de-identified Austin area hospital dataset to predict the mortality of COVID-19 patients. We apply two XAI methods, Shapley Additive exPlanations (SHAP) and Locally Interpretable Model Agnostic Explanations (LIME), to compare the global and local interpretation of feature importance. This paper demonstrates the advantages of using XAI which shows the feature importance and decisive capability. Furthermore, we use the XAI methods to cross-validate their interpretations for individual patients. The XAI models reveal that Medicare financial class, older age, and gender have high impact on the mortality prediction. We find that LIME local interpretation does not show significant differences in feature importance comparing to SHAP, which suggests pattern confirmation. This paper demonstrates the importance of XAI methods in cross-validation of feature attributions.

Large language models (LLMs) have shown impressive performance on complex reasoning by leveraging chain-of-thought (CoT) prompting to generate intermediate reasoning chains as the rationale to infer the answer. However, existing CoT studies have focused on the language modality. We propose Multimodal-CoT that incorporates language (text) and vision (images) modalities into a two-stage framework that separates rationale generation and answer inference. In this way, answer inference can leverage better generated rationales that are based on multimodal information. With Multimodal-CoT, our model under 1 billion parameters outperforms the previous state-of-the-art LLM (GPT-3.5) by 16 percentage points (75.17%->91.68% accuracy) on the ScienceQA benchmark and even surpasses human performance. Code is publicly available available at https://github.com/amazon-science/mm-cot.

Graph neural networks (GNNs) with missing node features have recently received increasing interest. Such missing node features seriously hurt the performance of the existing GNNs. Some recent methods have been proposed to reconstruct the missing node features by the information propagation among nodes with known and unknown attributes. Although these methods have achieved superior performance, how to exactly exploit the complex data correlations among nodes to reconstruct missing node features is still a great challenge. To solve the above problem, we propose a self-supervised guided hypergraph feature propagation (SGHFP). Specifically, the feature hypergraph is first generated according to the node features with missing information. And then, the reconstructed node features produced by the previous iteration are fed to a two-layer GNNs to construct a pseudo-label hypergraph. Before each iteration, the constructed feature hypergraph and pseudo-label hypergraph are fused effectively, which can better preserve the higher-order data correlations among nodes. After then, we apply the fused hypergraph to the feature propagation for reconstructing missing features. Finally, the reconstructed node features by multi-iteration optimization are applied to the downstream semi-supervised classification task. Extensive experiments demonstrate that the proposed SGHFP outperforms the existing semi-supervised classification with missing node feature methods.

Latent representations of drugs and their targets produced by contemporary graph autoencoder models have proved useful in predicting many types of node-pair interactions on large networks, including drug-drug, drug-target, and target-target interactions. However, most existing approaches model either the node's latent spaces in which node distributions are rigid or do not effectively capture the interrelations between drugs; these limitations hinder the methods from accurately predicting drug-pair interactions. In this paper, we present the effectiveness of variational graph autoencoders (VGAE) in modeling latent node representations on multimodal networks. Our approach can produce flexible latent spaces for each node type of the multimodal graph; the embeddings are used later for predicting links among node pairs under different edge types. To further enhance the models' performance, we suggest a new method that concatenates Morgan fingerprints, which capture the molecular structures of each drug, with their latent embeddings before preceding them to the decoding stage for link prediction. Our proposed model shows competitive results on three multimodal networks: (1) a multimodal graph consisting of drug and protein nodes, (2) a multimodal graph constructed from a subset of the DrugBank database involving drug nodes under different interaction types, and (3) a multimodal graph consisting of drug and cell line nodes.

Systems neuroscience relies on two complementary views of neural data, characterized by single neuron tuning curves and analysis of population activity. These two perspectives combine elegantly in neural latent variable models that constrain the relationship between latent variables and neural activity, modeled by simple tuning curve functions. This has recently been demonstrated using Gaussian processes, with applications to realistic and topologically relevant latent manifolds. Those and previous models, however, missed crucial shared coding properties of neural populations. We propose feature sharing across neural tuning curves which significantly improves performance and helps optimization. We also propose a solution to the ensemble detection problem, where different groups of neurons, i.e., ensembles, can be modulated by different latent manifolds. Achieved through a soft clustering of neurons during training, this allows for the separation of mixed neural populations in an unsupervised manner. These innovations lead to more interpretable models of neural population activity that train well and perform better even on mixtures of complex latent manifolds. Finally, we apply our method on a recently published grid cell dataset, and recover distinct ensembles, infer toroidal latents and predict neural tuning curves in a single integrated modeling framework. The bread and butter of classic systems neuroscience is linking neural activity to experimentally controlled or observable covariates such as orientation (Hubel & Wiesel, 1979), pitch (Lewicki, 2002), movement (Churchland et al., 2012; Kao et al., 2015), posture (Mimica et al., 2018) and orientation in space (Taube et al., 1990). These two parallel streams of neuroscientific research might at first seem to be at odds with each other (Kriegeskorte & Wei, 2021); tuning studies of individual neurons give a very different picture of neural coding than distributed representations over high-dimensional neural populations. However, they combine elegantly in the form of (neural) latent variable models (LVMs, see Lawrence, 2003; Yu et al., 2008; Pandarinath et al., 2018). In their basic form, neural LVMs find the low-dimensional structure of neural population activity, for instance, when a large network of neurons is coding mostly along few linear subspaces (Mante et al., 2013; Gao et al., 2017).

Recently, feature importance methods such as Shapley values (Shapley, 1953; Cohen et al., 2007; Lundberg and Lee, 2017), Shapley additive global importance (SAGE) (Covert Scientists frequently prioritize learning from data et al., 2020), accumulated local effects (ALE) (Apley and rather than training the best possible model; however, Zhu, 2020), permutation importance (PI) (Breiman, 2001), research in machine learning often prioritizes and conditional permutation importance (CPI) (Debeer and the latter. Marginal contribution feature importance Strobl, 2020), have been used in high-impact journal papers (MCI) was developed to break this trend by scientists who want to explain the mechanisms behind by providing a useful framework for quantifying observational data (Addor et al., 2018; Bazaga et al., 2020; the relationships in data. In this work, we aim to Stein et al., 2021; Johnsen et al., 2021; Schmidt et al., 2020; improve upon the theoretical properties, performance, Gill et al., 2017; Janssen et al., 2022). However, these and runtime of MCI by introducing ultramarginal methods are predominantly for model explanation or feature feature importance (UMFI), which uses selection, so they have many shortcomings when used dependence removal techniques from the AI fairness for other purposes such as scientific inference (Freiesleben literature as its foundation. We first propose et al., 2022; Catav et al., 2021). ALE can nicely display axioms for feature importance methods that how changes in inputs lead to altered model predictions but seek to explain the causal and associative relationships important higher order effects are omitted (Molnar, 2020), in data, and we prove that UMFI satisfies and although CPI improves upon some limitations of PI, these axioms under basic assumptions. We CPI gives zero importance to perfectly correlated features then show on real and simulated data that UMFI even if they offer significant explanatory power towards performs better than MCI, especially in the presence the response (Covert et al., 2020). Similarly, Shapley values of correlated interactions and unrelated features, diminish the importance of duplicated or highly correlated while partially learning the structure of the features (Catav et al., 2021). Further, only one model causal graph and reducing the exponential runtime is trained in ALE, CPI, and PI.

We study p-Laplacians and spectral clustering for a recently proposed hypergraph model that incorporates edge-dependent vertex weights (EDVW). These weights can reflect different importance of vertices within a hyperedge, thus conferring the hypergraph model higher expressivity and flexibility. By constructing submodular EDVW-based splitting functions, we convert hypergraphs with EDVW into submodular hypergraphs for which the spectral theory is better developed. In this way, existing concepts and theorems such as p-Laplacians and Cheeger inequalities proposed under the submodular hypergraph setting can be directly extended to hypergraphs with EDVW. For submodular hypergraphs with EDVW-based splitting functions, we propose an efficient algorithm to compute the eigenvector associated with the second smallest eigenvalue of the hypergraph 1-Laplacian. We then utilize this eigenvector to cluster the vertices, achieving higher clustering accuracy than traditional spectral clustering based on the 2-Laplacian. More broadly, the proposed algorithm works for all submodular hypergraphs that are graph reducible. Numerical experiments using real-world data demonstrate the effectiveness of combining spectral clustering based on the 1-Laplacian and EDVW.

In the vehicular mixed reality (MR) Metaverse, the distance between physical and virtual entities can be overcome by fusing the physical and virtual environments with multi-dimensional communications in autonomous driving systems. Assisted by digital twin (DT) technologies, connected autonomous vehicles (AVs), roadside units (RSU), and virtual simulators can maintain the vehicular MR Metaverse via digital simulations for sharing data and making driving decisions collaboratively. However, large-scale traffic and driving simulation via realistic data collection and fusion from the physical world for online prediction and offline training in autonomous driving systems are difficult and costly. In this paper, we propose an autonomous driving architecture, where generative AI is leveraged to synthesize unlimited conditioned traffic and driving data in simulations for improving driving safety and traffic efficiency. First, we propose a multi-task DT offloading model for the reliable execution of heterogeneous DT tasks with different requirements at RSUs. Then, based on the preferences of AV's DTs and collected realistic data, virtual simulators can synthesize unlimited conditioned driving and traffic datasets to further improve robustness. Finally, we propose a multi-task enhanced auction-based mechanism to provide fine-grained incentives for RSUs in providing resources for autonomous driving. The property analysis and experimental results demonstrate that the proposed mechanism and architecture are strategy-proof and effective, respectively.