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Researcher profile

Wanyu Lin

Wanyu Lin contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine LearningArtificial IntelligenceComputation and LanguageComputer Visioncond-mat.mtrl-sciCryptography and SecurityMultiagent Systems

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Published work

7 published item(s)

preprint2026arXiv

Dynamic Model Merging Made Slim

Model merging enables the reuse of fine-tuned models without joint training or access to original data. Dynamic merging further improves flexibility by selectively activating task-relevant parameters and efficiently composing experts across multiple tasks. However, existing dynamic methods either maintain a full shared model with tiny experts or allocate excessive capacity to experts, leading to suboptimal accuracy--efficiency trade-offs. To address this, we propose DiDi-Merging, a slim dynamic merging framework that leverages differentiable rank allocation to balance shared and expert parameters. By formulating parameter budgeting as differentiable rank optimization in low-rank modules and introducing a data-free refinement step to recover task fidelity, DiDi-Merging matches prior dynamic baselines at only 1.24x the parameters of a single fine-tuned model and surpasses them at 1.4x, substantially more compact than methods requiring > 2x storage. DiDi-Merging applies across vision, language, and multimodal tasks.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Evolving Idea Graphs with Learnable Edits-and-Commits for Multi-Agent Scientific Ideation

LLM-empowered multi-agent systems offer new potential to accelerate scientific discovery by generating novel research ideas. However, existing methods typically coordinate agents through temporary texts, such as drafts or chat logs; it is difficult to pinpoint the weaknesses in the generated ideas and how the agents refine them. To this end, we introduce \textbf{Evolving Idea Graphs} (EIG), a graph-based multi-agent scientific ideation framework that can generate high-performance research ideas across various benchmark-native metrics, such as novelty, feasibility, and clarity. Instead of coordinating solely through texts, EIG represents a partially formed proposal as an evolving idea graph, where nodes capture scientific claims and edges encode relations (e.g., support and conflict), enabling unresolved weaknesses to remain identifiable throughout the idea evolving process. Specifically, a learned two-head controller operates over the evolving graph to guide the ideation: one head selects graph edits for agents to execute, while the other decides when the graph is ready for commit as final proposal synthesis. On AI Idea Bench 2025 and LiveIdeaBench, EIG outperforms all compared systems on both automatic benchmark scores and blind expert ratings. Ablations further show that explicit graph state provides the main performance gains, and learned edit-and-commit control adds consistent improvements.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models

Providing explainable molecular property predictions is critical for many scientific domains, such as drug discovery and material science. Though transformer-based language models have shown great potential in accurate molecular property prediction, they neither provide chemically meaningful explanations nor faithfully reveal the molecular structure-property relationships. In this work, we develop a framework for explainable molecular property prediction based on language models, dubbed as Lamole, which can provide chemical concepts-aligned explanations. We take a string-based molecular representation -- Group SELFIES -- as input tokens to pretrain and fine-tune our Lamole, as it provides chemically meaningful semantics. By disentangling the information flows of Lamole, we propose combining self-attention weights and gradients for better quantification of each chemically meaningful substructure's impact on the model's output. To make the explanations more faithfully respect the structure-property relationship, we then carefully craft a marginal loss to explicitly optimize the explanations to be able to align with the chemists' annotations. We bridge the manifold hypothesis with the elaborated marginal loss to prove that the loss can align the explanations with the tangent space of the data manifold, leading to concept-aligned explanations. Experimental results over six mutagenicity datasets and one hepatotoxicity dataset demonstrate Lamole can achieve comparable classification accuracy and boost the explanation accuracy by up to 14.3%, being the state-of-the-art in explainable molecular property prediction.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Scalable Dielectric Tensor Predictions for Inorganic Materials using Equivariant Graph Neural Networks

Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on specially-designed network architectures to enforce O(3) equivariance. However, to preserve equivariance, these specially-designed models restrict the update of equivariant features during message passing to linear transformations or gated equivariant nonlinearities. The inability to implicitly characterize more complex nonlinear structures may reduce the predictive accuracy of the model. In this study, we introduce a frame-averaging-based approach to achieve equivariant dielectric tensor prediction. We propose GoeCTP, an O(3)-equivariant framework that predicts dielectric tensors without imposing any structural restrictions on the backbone network. We benchmark its performance against several state-of-the-art models and further employ it for large-scale virtual screening of thermodynamically stable materials from the Materials Project database. GoeCTP successfully identifies various promising candidates, such as Zr(InBr$_3$)$_2$ (band gap $E_g = 2.41$ eV, dielectric constant $\overline{\varepsilon} = 194.72$) and SeI$_2$ (anisotropy ratio $α_r = 96.763$), demonstrating its accuracy and efficiency in accelerating the discovery of advanced inorganic dielectric materials.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

OrphicX: A Causality-Inspired Latent Variable Model for Interpreting Graph Neural Networks

This paper proposes a new eXplanation framework, called OrphicX, for generating causal explanations for any graph neural networks (GNNs) based on learned latent causal factors. Specifically, we construct a distinct generative model and design an objective function that encourages the generative model to produce causal, compact, and faithful explanations. This is achieved by isolating the causal factors in the latent space of graphs by maximizing the information flow measurements. We theoretically analyze the cause-effect relationships in the proposed causal graph, identify node attributes as confounders between graphs and GNN predictions, and circumvent such confounder effect by leveraging the backdoor adjustment formula. Our framework is compatible with any GNNs, and it does not require access to the process by which the target GNN produces its predictions. In addition, it does not rely on the linear-independence assumption of the explained features, nor require prior knowledge on the graph learning tasks. We show a proof-of-concept of OrphicX on canonical classification problems on graph data. In particular, we analyze the explanatory subgraphs obtained from explanations for molecular graphs (i.e., Mutag) and quantitatively evaluate the explanation performance with frequently occurring subgraph patterns. Empirically, we show that OrphicX can effectively identify the causal semantics for generating causal explanations, significantly outperforming its alternatives.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Towards Private Learning on Decentralized Graphs with Local Differential Privacy

Many real-world networks are inherently decentralized. For example, in social networks, each user maintains a local view of a social graph, such as a list of friends and her profile. It is typical to collect these local views of social graphs and conduct graph learning tasks. However, learning over graphs can raise privacy concerns as these local views often contain sensitive information. In this paper, we seek to ensure private graph learning on a decentralized network graph. Towards this objective, we propose {\em Solitude}, a new privacy-preserving learning framework based on graph neural networks (GNNs), with formal privacy guarantees based on edge local differential privacy. The crux of {\em Solitude} is a set of new delicate mechanisms that can calibrate the introduced noise in the decentralized graph collected from the users. The principle behind the calibration is the intrinsic properties shared by many real-world graphs, such as sparsity. Unlike existing work on locally private GNNs, our new framework can simultaneously protect node feature privacy and edge privacy, and can seamlessly incorporate with any GNN with privacy-utility guarantees. Extensive experiments on benchmarking datasets show that {\em Solitude} can retain the generalization capability of the learned GNN while preserving the users' data privacy under given privacy budgets.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Shoestring: Graph-Based Semi-Supervised Learning with Severely Limited Labeled Data

Graph-based semi-supervised learning has been shown to be one of the most effective approaches for classification tasks from a wide range of domains, such as image classification and text classification, as they can exploit the connectivity patterns between labeled and unlabeled samples to improve learning performance. In this work, we advance this effective learning paradigm towards a scenario where labeled data are severely limited. More specifically, we address the problem of graph-based semi-supervised learning in the presence of severely limited labeled samples, and propose a new framework, called {\em Shoestring}, that improves the learning performance through semantic transfer from these very few labeled samples to large numbers of unlabeled samples. In particular, our framework learns a metric space in which classification can be performed by computing the similarity to centroid embedding of each class. {\em Shoestring} is trained in an end-to-end fashion to learn to leverage the semantic knowledge of limited labeled samples as well as their connectivity patterns with large numbers of unlabeled samples simultaneously. By combining {\em Shoestring} with graph convolutional networks, label propagation and their recent label-efficient variations (IGCN and GLP), we are able to achieve state-of-the-art node classification performance in the presence of very few labeled samples. In addition, we demonstrate the effectiveness of our framework on image classification tasks in the few-shot learning regime, with significant gains on miniImageNet ($2.57\%\sim3.59\%$) and tieredImageNet ($1.05\%\sim2.70\%$).

0 citations0 reviewsNo code linkedOpen access