FairSTG: Countering performance heterogeneity via collaborative sample-level optimization

Spatiotemporal learning plays a crucial role in mobile computing techniques to empower smart cites. While existing research has made great efforts to achieve accurate predictions on the overall dataset, they still neglect the significant performance heterogeneity across samples. In this work, we designate the performance heterogeneity as the reason for unfair spatiotemporal learning, which not only degrades the practical functions of models, but also brings serious potential risks to real-world urban applications. To fix this gap, we propose a model-independent Fairness-aware framework for SpatioTemporal Graph learning (FairSTG), which inherits the idea of exploiting advantages of well-learned samples to challenging ones with collaborative mix-up. Specifically, FairSTG consists of a spatiotemporal feature extractor for model initialization, a collaborative representation enhancement for knowledge transfer between well-learned samples and challenging ones, and fairness objectives for immediately suppressing sample-level performance heterogeneity. Experiments on four spatiotemporal datasets demonstrate that our FairSTG significantly improves the fairness quality while maintaining comparable forecasting accuracy. Case studies show FairSTG can counter both spatial and temporal performance heterogeneity by our sample-level retrieval and compensation, and our work can potentially alleviate the risks on spatiotemporal resource allocation for underrepresented urban regions.

ComS2T: A complementary spatiotemporal learning system for data-adaptive model evolution

Spatiotemporal (ST) learning has become a crucial technique to enable smart cities and sustainable urban development. Current ST learning models capture the heterogeneity via various spatial convolution and temporal evolution blocks. However, rapid urbanization leads to fluctuating distributions in urban data and city structures over short periods, resulting in existing methods suffering generalization and data adaptation issues. Despite efforts, existing methods fail to deal with newly arrived observations and those methods with generalization capacity are limited in repeated training. Motivated by complementary learning in neuroscience, we introduce a prompt-based complementary spatiotemporal learning termed ComS2T, to empower the evolution of models for data adaptation. ComS2T partitions the neural architecture into a stable neocortex for consolidating historical memory and a dynamic hippocampus for new knowledge update. We first disentangle two disjoint structures into stable and dynamic weights, and then train spatial and temporal prompts by characterizing distribution of main observations to enable prompts adaptive to new data. This data-adaptive prompt mechanism, combined with a two-stage training process, facilitates fine-tuning of the neural architecture conditioned on prompts, thereby enabling efficient adaptation during testing. Extensive experiments validate the efficacy of ComS2T in adapting to various spatiotemporal out-of-distribution scenarios while maintaining efficient inference capabilities.

Graph Multi-Similarity Learning for Molecular Property Prediction

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative similarities) between molecules. However, current molecular representation learning methods fall short in exploring multi-similarity and often underestimate the complexity of relationships between molecules. Additionally, previous multi-similarity approaches require the specification of positive and negative pairs to attribute distinct predefined weights to different relative similarities, which can introduce potential bias. In this work, we introduce Graph Multi-Similarity Learning for Molecular Property Prediction (GraphMSL) framework, along with a novel approach to formulate a generalized multi-similarity metric without the need to define positive and negative pairs. In each of the chemical modality spaces (e.g.,molecular depiction image, fingerprint, NMR, and SMILES) under consideration, we first define a self-similarity metric (i.e., similarity between an anchor molecule and another molecule), and then transform it into a generalized multi-similarity metric for the anchor through a pair weighting function. GraphMSL validates the efficacy of the multi-similarity metric across MoleculeNet datasets. Furthermore, these metrics of all modalities are integrated into a multimodal multi-similarity metric, which showcases the potential to improve the performance. Moreover, the focus of the model can be redirected or customized by altering the fusion function. Last but not least, GraphMSL proves effective in drug discovery evaluations through post-hoc analyses of the learnt representations.

Earthfarseer: Versatile Spatio-Temporal Dynamical Systems Modeling in One Model

Efficiently modeling spatio-temporal (ST) physical processes and observations presents a challenging problem for the deep learning community. Many recent studies have concentrated on meticulously reconciling various advantages, leading to designed models that are neither simple nor practical. To address this issue, this paper presents a systematic study on existing shortcomings faced by off-the-shelf models, including lack of local fidelity, poor prediction performance over long time-steps,low scalability, and inefficiency. To systematically address the aforementioned problems, we propose an EarthFarseer, a concise framework that combines parallel local convolutions and global Fourier-based transformer architectures, enabling dynamically capture the local-global spatial interactions and dependencies. EarthFarseer also incorporates a multi-scale fully convolutional and Fourier architectures to efficiently and effectively capture the temporal evolution. Our proposal demonstrates strong adaptability across various tasks and datasets, with fast convergence and better local fidelity in long time-steps predictions. Extensive experiments and visualizations over eight human society physical and natural physical datasets demonstrates the state-of-the-art performance of EarthFarseer. We release our code at https://github.com/easylearningscores/EarthFarseer.

Molecular Identification and Peak Assignment: Leveraging Multi-Level Multimodal Alignment on NMR

Nuclear magnetic resonance (NMR) spectroscopy plays an essential role across various scientific disciplines, providing valuable insights into molecular dynamics and interactions. Despite the promise of AI-enhanced NMR prediction models, challenges persist in the interpretation of spectra for tasks such as molecular retrieval, isomer recognition, and peak assignment. In response, this paper introduces Multi-Level Multimodal Alignment with Knowledge-Guided Instance-Wise Discrimination (K-M3AID) to establish meaningful correspondences between two heterogeneous modalities: molecular graphs (structures) and NMR spectra. In particular, K-M3AID employs a dual-coordinated contrastive learning architecture, and incorporates a graph-level alignment module, a node-level alignment module, and a communication channel. Notably, the framework introduces knowledge-guided instance-wise discrimination into contrastive learning within the node-level alignment module, significantly enhancing accuracy in cross-modal alignment. Additionally, K-M3AID showcases its capability of meta-learning by demonstrating that skills acquired during node-level alignment positively impact graph-level alignment. Empirical validation underscores K-M3AID's effectiveness in addressing multiple zero-shot tasks, offering a promising solution to bridge the gap between structural information and spectral data in complex NMR scenarios.

Deciphering Spatio-Temporal Graph Forecasting: A Causal Lens and Treatment

Spatio-Temporal Graph (STG) forecasting is a fundamental task in many real-world applications. Spatio-Temporal Graph Neural Networks have emerged as the most popular method for STG forecasting, but they often struggle with temporal out-of-distribution (OoD) issues and dynamic spatial causation. In this paper, we propose a novel framework called CaST to tackle these two challenges via causal treatments. Concretely, leveraging a causal lens, we first build a structural causal model to decipher the data generation process of STGs. To handle the temporal OoD issue, we employ the back-door adjustment by a novel disentanglement block to separate invariant parts and temporal environments from input data. Moreover, we utilize the front-door adjustment and adopt the Hodge-Laplacian operator for edge-level convolution to model the ripple effect of causation. Experiments results on three real-world datasets demonstrate the effectiveness and practicality of CaST, which consistently outperforms existing methods with good interpretability.

Counterpart Fairness -- Addressing Systematic between-group Differences in Fairness Evaluation

When using machine learning (ML) to aid decision-making, it is critical to ensure that an algorithmic decision is fair, i.e., it does not discriminate against specific individuals/groups, particularly those from underprivileged populations. Existing group fairness methods require equal group-wise measures, which however fails to consider systematic between-group differences. The confounding factors, which are non-sensitive variables but manifest systematic differences, can significantly affect fairness evaluation. To mitigate this problem, we believe that a fairness measurement should be based on the comparison between counterparts (i.e., individuals who are similar to each other with respect to the task of interest) from different groups, whose group identities cannot be distinguished algorithmically by exploring confounding factors. We have developed a propensity-score-based method for identifying counterparts, which prevents fairness evaluation from comparing "oranges" with "apples". In addition, we propose a counterpart-based statistical fairness index, termed Counterpart-Fairness (CFair), to assess fairness of ML models. Empirical studies on the Medical Information Mart for Intensive Care (MIMIC)-IV database were conducted to validate the effectiveness of CFair. We publish our code at \url{https://github.com/zhengyjo/CFair}.

Graph-Free Learning in Graph-Structured Data: A More Efficient and Accurate Spatiotemporal Learning Perspective

Spatiotemporal learning, which aims at extracting spatiotemporal correlations from the collected spatiotemporal data, is a research hotspot in recent years. And considering the inherent graph structure of spatiotemporal data, recent works focus on capturing spatial dependencies by utilizing Graph Convolutional Networks (GCNs) to aggregate vertex features with the guidance of adjacency matrices. In this paper, with extensive and deep-going experiments, we comprehensively analyze existing spatiotemporal graph learning models and reveal that extracting adjacency matrices with carefully design strategies, which are viewed as the key of enhancing performance on graph learning, are largely ineffective. Meanwhile, based on these experiments, we also discover that the aggregation itself is more important than the way that how vertices are aggregated. With these preliminary, a novel efficient Graph-Free Spatial (GFS) learning module based on layer normalization for capturing spatial correlations in spatiotemporal graph learning. The proposed GFS module can be easily plugged into existing models for replacing all graph convolution components. Rigorous theoretical proof demonstrates that the time complexity of GFS is significantly better than that of graph convolution operation. Extensive experiments verify the superiority of GFS in both the perspectives of efficiency and learning effect in processing graph-structured data especially extreme large scale graph data.

Towards Learning in Grey Spatiotemporal Systems: A Prophet to Non-consecutive Spatiotemporal Dynamics

Spatiotemporal forecasting is an imperative topic in data science due to its diverse and critical applications in smart cities. Existing works mostly perform consecutive predictions of following steps with observations completely and continuously obtained, where nearest observations can be exploited as key knowledge for instantaneous status estimation. However, the practical issues of early activity planning and sensor failures elicit a brand-new task, i.e., non-consecutive forecasting. In this paper, we define spatiotemporal learning systems with missing observation as Grey Spatiotemporal Systems (G2S) and propose a Factor-Decoupled learning framework for G2S (FDG2S), where the core idea is to hierarchically decouple multi-level factors and enable both flexible aggregations and disentangled uncertainty estimations. Firstly, to compensate for missing observations, a generic semantic-neighboring sequence sampling is devised, which selects representative sequences to capture both periodical regularity and instantaneous variations. Secondly, we turn the predictions of non-consecutive statuses into inferring statuses under expected combined exogenous factors. In particular, a factor-decoupled aggregation scheme is proposed to decouple factor-induced predictive intensity and region-wise proximity by two energy functions of conditional random field. To infer region-wise proximity under flexible factor-wise combinations and enable dynamic neighborhood aggregations, we further disentangle compounded influences of exogenous factors on region-wise proximity and learn to aggregate them. Given the inherent incompleteness and critical applications of G2S, a DisEntangled Uncertainty Quantification is put forward, to identify two types of uncertainty for reliability guarantees and model interpretations.