Lin Lü

Zhenyuan Zhao, Yu Xing, Tianyang Xue et al.

Designing microstructures that satisfy coupled cross-physics objectives is a fundamental challenge in material science. This inverse design problem involves a vast, discontinuous search space where traditional topology optimization is computationally prohibitive, and deep generative models often suffer from "physical hallucinations," lacking the capability to ensure rigorous validity. To address this limitation, we introduce AutoMS, a multi-agent neuro-symbolic framework that reformulates inverse design as an LLM-driven evolutionary search. Unlike methods that treat LLMs merely as interfaces, AutoMS integrates them as "semantic navigators" to initialize search spaces and break local optima, while our novel Simulation-Aware Evolutionary Search (SAES) addresses the "blindness" of traditional evolutionary strategies. Specifically, SAES utilizes simulation feedback to perform local gradient approximation and directed parameter updates, effectively guiding the search toward physically valid Pareto frontiers. Orchestrating specialized agents (Manager, Parser, Generator, and Simulator), AutoMS achieves a state-of-the-art 83.8\% success rate on 17 diverse cross-physics tasks, nearly doubling the performance of traditional NSGA-II (43.7\%) and significantly outperforming ReAct-based LLM baselines (53.3\%). Furthermore, our hierarchical architecture reduces total execution time by 23.3\%. AutoMS demonstrates that autonomous agent systems can effectively navigate complex physical landscapes, bridging the gap between semantic design intent and rigorous physical validity.

Tianyang Xue, Haochen Li, Longdu Liu et al.

The inverse design of microstructures plays a pivotal role in optimizing metamaterials with specific, targeted physical properties. While traditional forward design methods are constrained by their inability to explore the vast combinatorial design space, inverse design offers a compelling alternative by directly generating structures that fulfill predefined performance criteria. However, achieving precise control over both geometry and material properties remains a significant challenge due to their intricate interdependence. Existing approaches, which typically rely on voxel or parametric representations, often limit design flexibility and structural diversity. In this work, we present a novel generative model that integrates latent diffusion with Holoplane, an advanced hybrid neural representation that simultaneously encodes both geometric and physical properties. This combination ensures superior alignment between geometry and properties. Our approach generalizes across multiple microstructure classes, enabling the generation of diverse, tileable microstructures with significantly improved property accuracy and enhanced control over geometric validity, surpassing the performance of existing methods. We introduce a multi-class dataset encompassing a variety of geometric morphologies, including truss, shell, tube, and plate structures, to train and validate our model. Experimental results demonstrate the model's ability to generate microstructures that meet target properties, maintain geometric validity, and integrate seamlessly into complex assemblies. Additionally, we explore the potential of our framework through the generation of new microstructures, cross-class interpolation, and the infilling of heterogeneous microstructures. The dataset and source code will be open-sourced upon publication.

Lu Lin, Ethan Blaser, Hongning Wang

The exploitation of graph structures is the key to effectively learning representations of nodes that preserve useful information in graphs. A remarkable property of graph is that a latent hierarchical grouping of nodes exists in a global perspective, where each node manifests its membership to a specific group based on the context composed by its neighboring nodes. Most prior works ignore such latent groups and nodes' membership to different groups, not to mention the hierarchy, when modeling the neighborhood structure. Thus, they fall short of delivering a comprehensive understanding of the nodes under different contexts in a graph. In this paper, we propose a novel hierarchical attentive membership model for graph embedding, where the latent memberships for each node are dynamically discovered based on its neighboring context. Both group-level and individual-level attentions are performed when aggregating neighboring states to generate node embeddings. We introduce structural constraints to explicitly regularize the inferred memberships of each node, such that a well-defined hierarchical grouping structure is captured. The proposed model outperformed a set of state-of-the-art graph embedding solutions on node classification and link prediction tasks in a variety of graphs including citation networks and social networks. Qualitative evaluations visualize the learned node embeddings along with the inferred memberships, which proved the concept of membership hierarchy and enables explainable embedding learning in graphs.

Nan Wang, Lu Lin, Jundong Li et al.

Graph embedding techniques are pivotal in real-world machine learning tasks that operate on graph-structured data, such as social recommendation and protein structure modeling. Embeddings are mostly performed on the node level for learning representations of each node. Since the formation of a graph is inevitably affected by certain sensitive node attributes, the node embeddings can inherit such sensitive information and introduce undesirable biases in downstream tasks. Most existing works impose ad-hoc constraints on the node embeddings to restrict their distributions for unbiasedness/fairness, which however compromise the utility of the resulting embeddings. In this paper, we propose a principled new way for unbiased graph embedding by learning node embeddings from an underlying bias-free graph, which is not influenced by sensitive node attributes. Motivated by this new perspective, we propose two complementary methods for uncovering such an underlying graph, with the goal of introducing minimum impact on the utility of the embeddings. Both our theoretical justification and extensive experimental comparisons against state-of-the-art solutions demonstrate the effectiveness of our proposed methods.

Lin Gong, Lu Lin, Weihao Song et al.

User representation learning is vital to capture diverse user preferences, while it is also challenging as user intents are latent and scattered among complex and different modalities of user-generated data, thus, not directly measurable. Inspired by the concept of user schema in social psychology, we take a new perspective to perform user representation learning by constructing a shared latent space to capture the dependency among different modalities of user-generated data. Both users and topics are embedded to the same space to encode users' social connections and text content, to facilitate joint modeling of different modalities, via a probabilistic generative framework. We evaluated the proposed solution on large collections of Yelp reviews and StackOverflow discussion posts, with their associated network structures. The proposed model outperformed several state-of-the-art topic modeling based user models with better predictive power in unseen documents, and state-of-the-art network embedding based user models with improved link prediction quality in unseen nodes. The learnt user representations are also proved to be useful in content recommendation, e.g., expert finding in StackOverflow.