CatRetriever provides a scalable route for connecting catalyst generative models with physically plausible and adsorption energy compatible bulk catalyst discovery, and is extended into an adsorption energy targeted bulk discovery pipeline that combines bulk retrieval, generative search space expansion, and adsorption energy distribution analysis.
Abstract
Inverse design is an emerging data-driven paradigm for efficiently navigating vast chemical spaces to discover new materials with targeted properties, and in the context of heterogeneous catalysis, surface generative models have recently advanced this goal by directly generating catalyst surface-adsorbate structures. However, these models typically operate at the slab level and do not provide the corresponding parent bulk structure, making it difficult to assess bulk-dependent properties such as formation energy, surface energy, crystallographic symmetry, and synthesizability. Here, we address this missing slab-to-bulk connection as a retrieval problem and introduce CatRetriever, a contrastive representation learning model that aligns slab and bulk crystal representations in a shared latent space. From a slab query, CatRetriever accurately retrieves plausible parent bulk candidates with R@1>91% and R@3>98% on both the in-distribution and holdout evaluation sets. We further extend the CatRetriever framework into an adsorption energy targeted bulk discovery pipeline that combines bulk retrieval, generative search space expansion, and adsorption energy distribution analysis. This workflow evaluates candidates by both structural compatibility with the query slab and their ability to access the target adsorption energy range across diverse surface environments. CatRetriever therefore provides a scalable route for connecting catalyst generative models with physically plausible and adsorption energy compatible bulk catalyst discovery.
Materials property prediction remains difficult in low-data settings, where many target properties are supported by only a limited number of labeled samples. Models with the strongest predictive accuracy often depend on crystal structures, which restricts their use in early-stage screening when structural information is limited or unavailable. To address this challenge, we propose DISTAL, a dual-prior framework for structure-agnostic materials property prediction that combines self-supervised compositional pretraining with structure-aware knowledge distillation. DISTAL first learns transferable compositional representations from a large virtual composition space using 145 composition-derived descriptors. It then distills structural knowledge from a pretrained ALIGNN teacher into a composition-conditioned student. This setting allows structural priors to be used during training without requiring structural inputs at inference. By integrating explicit compositional descriptors, pretrained latent features, and distilled structural features within a unified prediction pipeline, DISTAL captures complementary signals that are difficult to recover from any single representation alone. Across 39 benchmark tasks, the best-performing multimodal configuration combines all three signals, and improves over the reference benchmark on 37 tasks. DISTAL achieves the strongest overall performance among all evaluated feature combinations. These results indicate that compositional pretraining and structural distillation provide complementary priors and offer a practical route to robust composition-only prediction in small-data materials informatics. The source code and the pre-trained models are anonymously available at: https://osf.io/eq96d/overview?view_only=451617f42f7849e08750bd1852b48980 and will be released at the official link after acceptance.
Wei-Ran Wang, Xin-Tong Huo, Yueying Wang et al.· 0 citations
MatBind is presented, a contrastive learning framework that aligns four materials modalities -- crystal structure, powder X-ray diffraction simulated from structures, density of states, and text -- into a unified embedding space using crystal structure as the central physical anchor and induces alignment between modalities never explicitly paired during training.
Le Yang, A. Chandran, Jona Ostreicher et al.· 0 citations
Reliable structure-property modeling is crucial for accelerating materials discovery, where crystal graphs and structure-derived crystallographic descriptions provide complementary geometric and semantic information. Existing multimodal materials models primarily incorporate textual information through post-encoding fusion, latent-space alignment, or attention-based representation interaction mechanisms. However, in most cases, crystallographic semantics are introduced after structural encoding and therefore cannot directly guide the formation of atom-level crystal-graph representations. Here, we present Semantics-Augmented Geometric Encoder Network (SAGE-Net), a flexible multimodal framework that injects description-derived chemical and crystallographic semantics into geometric message passing. SAGE-Net introduces Semantic-Guided Message Passing (SGMP), which gates atom-level updates and enables crystallographic semantics to directly modulate local geometric interactions across multiple graph neural network (GNN) backbones. Across benchmarks covering bandgap, mechanical, transport-related properties, and synthesizability assessment, the SAGE-Net instantiated with different GNN backbones achieves the lowest MAE on eight out of ten JARVIS-DFT regression targets and delivers strong or highly competitive performance against both structure-based and multimodal baselines. For synthesizability assessment, the SAGE-Net demonstrate outstanding classification performance and high recall rates. Interpretability analysis unravels that SAGE-Net effectively captures physically interpretable crystallographic features, viz. space group, dimensionality, polyhedral environments, among others. Together, these results demonstrate SGMP-based SAGE-Net as a general and transferable framework for deeply integrated multimodal materials learning.
Guanghui Zhang, Yuxuan Yao, Kieran B. Spooner et al.· 0 citations
Retrieval-Augmented Generation (RAG) has become a fundamental paradigm for enhancing Large Language Models (LLMs) with external knowledge. However, while recent structure-augmented approaches organize documents into graphs to improve information access, their retrieval strategies remain largely static, relying on similarity ranking or static probability diffusion. We identify that this paradigm suffers from two inherent limitations in complex reasoning: popularity bias, where retrieval paths are trapped by high-degree distractors, and signal decay, where relevance signals attenuate over long reasoning chains. To overcome these challenges, we propose NaviRAG, a novel framework that reformulates retrieval as a reinforcement learning-driven dynamic navigation problem on schema-less knowledge graphs (KGs). Unlike passive diffusion, NaviRAG employs an agent that actively traverses the graph to act as a search-space pruning engine, identifying logical multi-hop reasoning paths. Technically, we introduce three key components: (1) Structure-Aware Query Expansion, which bridges the modality gap between unstructured queries and structured graph seeds for precise initialization; (2) Target-Driven Reward Shaping, which provides dense supervision based on semantic progress toward gold documents, effectively mitigating the sparse reward problem in large-scale graph traversal; and (3) a Multi-View Hybrid Reranking strategy that operates on the highly-pruned candidate subgraph, integrating policy confidence, semantic relevance, and global structural importance to ensure robust candidate selection. Extensive experiments on three multi-hop QA datasets and two single-hop QA datasets demonstrate that NaviRAG significantly outperforms baselines, achieving state-of-the-art performance in multi-hop QA while maintaining robustness in single-hop QA. Our code and data are available at https://github.com/CkingEW/NaviRAG.
Jinghong Lei, Wang Kun, Zhigang Chen et al.· Proceedings of the 32nd ACM...· 0 citations
This paper introduces a distance measure that assesses the output of material generative models by capturing both quality and novelty in a single distribution-based evaluation framework, and introduces the Coarse-Fine Transport Distance (CFTD), which is used as guidance for a material generative model.
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The Active Learning Framework (ALF), an open-source Python package designed to streamline the design and deployment of MLIP training datasets on High Performance Computing resources, is introduced, illustrating ALF’s effectiveness in compiling datasets that capture essential chemical and structural regimes.
V. Grizzi, P. Lohr, Nikita Fedik et al.· Journal of Chemical Theory a...· 0 citations
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