On Diffusion Process in SE(3)-invariant Space

Sampling viable 3D structures (e.g., molecules and point clouds) with SE(3)-invariance using diffusion-based models proved promising in a variety of real-world applications, wherein SE(3)-invariant properties can be naturally characterized by the inter-point distance manifold. However, due to the non-trivial geometry, we still lack a comprehensive understanding of the diffusion mechanism within such SE(3)-invariant space. This study addresses this gap by mathematically delineating the diffusion mechanism under SE(3)-invariance, via zooming into the interaction behavior between coordinates and the inter-point distance manifold through the lens of differential geometry. Upon this analysis, we propose accurate and projection-free diffusion SDE and ODE accordingly. Such formulations enable enhancing the performance and the speed of generation pathways; meanwhile offering valuable insights into other systems incorporating SE(3)-invariance.

Graph Learning with Distributional Edge Layouts

Graph Neural Networks (GNNs) learn from graph-structured data by passing local messages between neighboring nodes along edges on certain topological layouts. Typically, these topological layouts in modern GNNs are deterministically computed (e.g., attention-based GNNs) or locally sampled (e.g., GraphSage) under heuristic assumptions. In this paper, we for the first time pose that these layouts can be globally sampled via Langevin dynamics following Boltzmann distribution equipped with explicit physical energy, leading to higher feasibility in the physical world. We argue that such a collection of sampled/optimized layouts can capture the wide energy distribution and bring extra expressivity on top of WL-test, therefore easing downstream tasks. As such, we propose Distributional Edge Layouts (DELs) to serve as a complement to a variety of GNNs. DEL is a pre-processing strategy independent of subsequent GNN variants, thus being highly flexible. Experimental results demonstrate that DELs consistently and substantially improve a series of GNN baselines, achieving state-of-the-art performance on multiple datasets.

Boosting Graph Pooling with Persistent Homology

Recently, there has been an emerging trend to integrate persistent homology (PH) into graph neural networks (GNNs) to enrich expressive power. However, naively plugging PH features into GNN layers always results in marginal improvement with low interpretability. In this paper, we investigate a novel mechanism for injecting global topological invariance into pooling layers using PH, motivated by the observation that filtration operation in PH naturally aligns graph pooling in a cut-off manner. In this fashion, message passing in the coarsened graph acts along persistent pooled topology, leading to improved performance. Experimentally, we apply our mechanism to a collection of graph pooling methods and observe consistent and substantial performance gain over several popular datasets, demonstrating its wide applicability and flexibility.

Towards Principled Task Grouping for Multi-Task Learning

This paper presents a novel approach to task grouping in Multitask Learning (MTL), advancing beyond existing methods by addressing key theoretical and practical limitations. Unlike prior studies, our approach offers a more theoretically grounded method that does not rely on restrictive assumptions for constructing transfer gains. We also propose a flexible mathematical programming formulation which can accommodate a wide spectrum of resource constraints, thus enhancing its versatility. Experimental results across diverse domains, including computer vision datasets, combinatorial optimization benchmarks and time series tasks, demonstrate the superiority of our method over extensive baselines, validating its effectiveness and general applicability in MTL.

Understanding Oversmoothing in Diffusion-Based GNNs From the Perspective of Operator Semigroup Theory

This paper presents a novel study of the oversmoothing issue in diffusion-based Graph Neural Networks (GNNs). Diverging from extant approaches grounded in random walk analysis or particle systems, we approach this problem through operator semigroup theory. This theoretical framework allows us to rigorously prove that oversmoothing is intrinsically linked to the ergodicity of the diffusion operator. This finding further poses a general and mild ergodicity-breaking condition, encompassing the various specific solutions previously offered, thereby presenting a more universal and theoretically grounded approach to mitigating oversmoothing in diffusion-based GNNs. Additionally, we offer a probabilistic interpretation of our theory, forging a link with prior works and broadening the theoretical horizon. Our experimental results reveal that this ergodicity-breaking term effectively mitigates oversmoothing measured by Dirichlet energy, and simultaneously enhances performance in node classification tasks.

Constructive Large Language Models Alignment with Diverse Feedback

In recent research on large language models (LLMs), there has been a growing emphasis on aligning these models with human values to reduce the impact of harmful content. However, current alignment methods often rely solely on singular forms of human feedback, such as preferences, annotated labels, or natural language critiques, overlooking the potential advantages of combining these feedback types. This limitation leads to suboptimal performance, even when ample training data is available. In this paper, we introduce Constructive and Diverse Feedback (CDF) as a novel method to enhance LLM alignment, inspired by constructivist learning theory. Our approach involves collecting three distinct types of feedback tailored to problems of varying difficulty levels within the training dataset. Specifically, we exploit critique feedback for easy problems, refinement feedback for medium problems, and preference feedback for hard problems. By training our model with this diversified feedback, we achieve enhanced alignment performance while using less training data. To assess the effectiveness of CDF, we evaluate it against previous methods in three downstream tasks: question answering, dialog generation, and text summarization. Experimental results demonstrate that CDF achieves superior performance even with a smaller training dataset.

Learning Language-guided Adaptive Hyper-modality Representation for Multimodal Sentiment Analysis

Though Multimodal Sentiment Analysis (MSA) proves effective by utilizing rich information from multiple sources (e.g., language, video, and audio), the potential sentiment-irrelevant and conflicting information across modalities may hinder the performance from being further improved. To alleviate this, we present Adaptive Language-guided Multimodal Transformer (ALMT), which incorporates an Adaptive Hyper-modality Learning (AHL) module to learn an irrelevance/conflict-suppressing representation from visual and audio features under the guidance of language features at different scales. With the obtained hyper-modality representation, the model can obtain a complementary and joint representation through multimodal fusion for effective MSA. In practice, ALMT achieves state-of-the-art performance on several popular datasets (e.g., MOSI, MOSEI and CH-SIMS) and an abundance of ablation demonstrates the validity and necessity of our irrelevance/conflict suppression mechanism.

On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant Space

Diffusion-based generative models in SE(3)-invariant space have demonstrated promising performance in molecular conformation generation, but typically require solving stochastic differential equations (SDEs) with thousands of update steps. Till now, it remains unclear how to effectively accelerate this procedure explicitly in SE(3)-invariant space, which greatly hinders its wide application in the real world. In this paper, we systematically study the diffusion mechanism in SE(3)-invariant space via the lens of approximate errors induced by existing methods. Thereby, we develop more precise approximate in SE(3) in the context of projected differential equations. Theoretical analysis is further provided as well as empirical proof relating hyper-parameters with such errors. Altogether, we propose a novel acceleration scheme for generating molecular conformations in SE(3)-invariant space. Experimentally, our scheme can generate high-quality conformations with 50x--100x speedup compared to existing methods.

Molecular Conformation Generation via Shifting Scores

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse a noising process. Diffusion on inter-atomic distances instead of conformation preserves SE(3)-equivalence and shows superior performance compared to alternative techniques, whereas related generative modelings are predominantly based upon heuristical assumptions. In response to this, we propose a novel molecular conformation generation approach driven by the observation that the disintegration of a molecule can be viewed as casting increasing force fields to its composing atoms, such that the distribution of the change of inter-atomic distance shifts from Gaussian to Maxwell-Boltzmann distribution. The corresponding generative modeling ensures a feasible inter-atomic distance geometry and exhibits time reversibility. Experimental results on molecular datasets demonstrate the advantages of the proposed shifting distribution compared to the state-of-the-art.

A Hierarchical Destroy and Repair Approach for Solving Very Large-Scale Travelling Salesman Problem

For prohibitively large-scale Travelling Salesman Problems (TSPs), existing algorithms face big challenges in terms of both computational efficiency and solution quality. To address this issue, we propose a hierarchical destroy-and-repair (HDR) approach, which attempts to improve an initial solution by applying a series of carefully designed destroy-and-repair operations. A key innovative concept is the hierarchical search framework, which recursively fixes partial edges and compresses the input instance into a small-scale TSP under some equivalence guarantee. This neat search framework is able to deliver highly competitive solutions within a reasonable time. Fair comparisons based on nineteen famous large-scale instances (with 10,000 to 10,000,000 cities) show that HDR is highly competitive against existing state-of-the-art TSP algorithms, in terms of both efficiency and solution quality. Notably, on two large instances with 3,162,278 and 10,000,000 cities, HDR breaks the world records (i.e., best-known results regardless of computation time), which were previously achieved by LKH and its variants, while HDR is completely independent of LKH. Finally, ablation studies are performed to certify the importance and validity of the hierarchical search framework.