Mengjia Xu

Khemraj Shukla, Mengjia Xu, Nathaniel Trask et al.

Physics-informed machine learning (PIML) has emerged as a promising new approach for simulating complex physical and biological systems that are governed by complex multiscale processes for which some data are also available. In some instances, the objective is to discover part of the hidden physics from the available data, and PIML has been shown to be particularly effective for such problems for which conventional methods may fail. Unlike commercial machine learning where training of deep neural networks requires big data, in PIML big data are not available. Instead, we can train such networks from additional information obtained by employing the physical laws and evaluating them at random points in the space-time domain. Such physics-informed machine learning integrates multimodality and multifidelity data with mathematical models, and implements them using neural networks or graph networks. Here, we review some of the prevailing trends in embedding physics into machine learning, using physics-informed neural networks (PINNs) based primarily on feed-forward neural networks and automatic differentiation. For more complex systems or systems of systems and unstructured data, graph neural networks (GNNs) present some distinct advantages, and here we review how physics-informed learning can be accomplished with GNNs based on graph exterior calculus to construct differential operators; we refer to these architectures as physics-informed graph networks (PIGNs). We present representative examples for both forward and inverse problems and discuss what advances are needed to scale up PINNs, PIGNs and more broadly GNNs for large-scale engineering problems.

Alan John Varghese, Aniruddha Bora, Mengjia Xu et al.

Dynamic graph embedding has emerged as a very effective technique for addressing diverse temporal graph analytic tasks (i.e., link prediction, node classification, recommender systems, anomaly detection, and graph generation) in various applications. Such temporal graphs exhibit heterogeneous transient dynamics, varying time intervals, and highly evolving node features throughout their evolution. Hence, incorporating long-range dependencies from the historical graph context plays a crucial role in accurately learning their temporal dynamics. In this paper, we develop a graph embedding model with uncertainty quantification, TransformerG2G, by exploiting the advanced transformer encoder to first learn intermediate node representations from its current state ($t$) and previous context (over timestamps [$t-1, t-l$], $l$ is the length of context). Moreover, we employ two projection layers to generate lower-dimensional multivariate Gaussian distributions as each node's latent embedding at timestamp $t$. We consider diverse benchmarks with varying levels of ``novelty" as measured by the TEA (Temporal Edge Appearance) plots. Our experiments demonstrate that the proposed TransformerG2G model outperforms conventional multi-step methods and our prior work (DynG2G) in terms of both link prediction accuracy and computational efficiency, especially for high degree of novelty. Furthermore, the learned time-dependent attention weights across multiple graph snapshots reveal the development of an automatic adaptive time stepping enabled by the transformer. Importantly, by examining the attention weights, we can uncover temporal dependencies, identify influential elements, and gain insights into the complex interactions within the graph structure. For example, we identified a strong correlation between attention weights and node degree at the various stages of the graph topology evolution.

Tomer Galanti, Mengjia Xu, Liane Galanti et al.

In this paper, we investigate the Rademacher complexity of deep sparse neural networks, where each neuron receives a small number of inputs. We prove generalization bounds for multilayered sparse ReLU neural networks, including convolutional neural networks. These bounds differ from previous ones, as they consider the norms of the convolutional filters instead of the norms of the associated Toeplitz matrices, independently of weight sharing between neurons. As we show theoretically, these bounds may be orders of magnitude better than standard norm-based generalization bounds and empirically, they are almost non-vacuous in estimating generalization in various simple classification problems. Taken together, these results suggest that compositional sparsity of the underlying target function is critical to the success of deep neural networks.

Sarang Patil, Zeyong Zhang, Yiran Huang et al.

Large language models (LLMs) have achieved remarkable success and demonstrated superior performance across various tasks, including natural language processing (NLP), weather forecasting, biological protein folding, text generation, and solving mathematical problems. However, many real-world data exhibit highly non-Euclidean latent hierarchical anatomy, such as protein networks, transportation networks, financial networks, brain networks, and linguistic structures or syntactic trees in natural languages. Effectively learning intrinsic semantic entailment and hierarchical relationships from these raw, unstructured input data using LLMs remains an underexplored area. Due to its effectiveness in modeling tree-like hierarchical structures, hyperbolic geometry -- a non-Euclidean space -- has rapidly gained popularity as an expressive latent representation space for complex data modeling across domains such as graphs, images, languages, and multi-modal data. Here, we provide a comprehensive and contextual exposition of recent advancements in LLMs that leverage hyperbolic geometry as a representation space to enhance semantic representation learning and multi-scale reasoning. Specifically, the paper presents a taxonomy of the principal techniques of Hyperbolic LLMs (HypLLMs) in terms of four main categories: (1) hyperbolic LLMs through exp/log maps; (2) hyperbolic fine-tuned models; (3) fully hyperbolic LLMs, and (4) hyperbolic state-space models. We also explore crucial potential applications and outline future research directions. A repository of key papers, models, datasets, and code implementations is available at https://github.com/sarangp2402/Hyperbolic-LLM-Models/tree/main.

Ashish Parmanand Pandey, Alan John Varghese, Sarang Patil et al.

Dynamic graph embedding has emerged as an important technique for modeling complex time-evolving networks across diverse domains. While transformer-based models have shown promise in capturing long-range dependencies in temporal graph data, they face scalability challenges due to quadratic computational complexity. This study presents a comparative analysis of dynamic graph embedding approaches using transformers and the recently proposed Mamba architecture, a state-space model with linear complexity. We introduce three novel models: TransformerG2G augment with graph convolutional networks, \mathcal{DG}-Mamba, and \mathcal{GDG}-Mamba with graph isomorphism network edge convolutions. Our experiments on multiple benchmark datasets demonstrate that Mamba-based models achieve comparable or superior performance to transformer-based approaches in link prediction tasks while offering significant computational efficiency gains on longer sequences. Notably, \mathcal{DG}-Mamba variants consistently outperform transformer-based models on datasets with high temporal variability, such as UCI, Bitcoin, and Reality Mining, while maintaining competitive performance on more stable graphs like SBM. We provide insights into the learned temporal dependencies through analysis of attention weights and state matrices, revealing the models' ability to capture complex temporal patterns. By effectively combining state-space models with graph neural networks, our work addresses key limitations of previous approaches and contributes to the growing body of research on efficient temporal graph representation learning. These findings offer promising directions for scaling dynamic graph embedding to larger, more complex real-world networks, potentially enabling new applications in areas such as social network analysis, financial modeling, and biological system dynamics.

Sarang Patil, Ashish Parmanand Pandey, Ioannis Koutis et al.

Selective state-space models have achieved great success in long-sequence modeling. However, their capacity for language representation, especially in complex hierarchical reasoning tasks, remains underexplored. Most large language models rely on flat Euclidean embeddings, limiting their ability to capture latent hierarchies. To address this limitation, we propose Hierarchical Mamba (HiM), integrating efficient Mamba2 with exponential growth and curved nature of hyperbolic geometry to learn hierarchy-aware language embeddings for deeper linguistic understanding. Mamba2-processed sequences are projected to the Poincare ball (via tangent-based mapping) or Lorentzian manifold (via cosine and sine-based mapping) with "learnable" curvature, optimized with a combined hyperbolic loss. Our HiM model facilitates the capture of relational distances across varying hierarchical levels, enabling effective long-range reasoning. This makes it well-suited for tasks like mixed-hop prediction and multi-hop inference in hierarchical classification. We evaluated our HiM with four linguistic and medical datasets for mixed-hop prediction and multi-hop inference tasks. Experimental results demonstrated that: 1) Both HiM models effectively capture hierarchical relationships for four ontological datasets, surpassing Euclidean baselines. 2) HiM-Poincare captures fine-grained semantic distinctions with higher h-norms, while HiM-Lorentz provides more stable, compact, and hierarchy-preserving embeddings favoring robustness over detail.