Generation-Augmented Generation: A Plug-and-Play Framework for Private Knowledge Injection in Large Language Models

In domains such as biomedicine, materials, and finance, high-stakes deployment of large language models (LLMs) requires injecting private, domain-specific knowledge that is proprietary, fast-evolving, and under-represented in public pretraining. However, the two dominant paradigms for private knowledge injection each have pronounced drawbacks: fine-tuning is expensive to iterate, and continual updates risk catastrophic forgetting and general-capability regression; retrieval-augmented generation (RAG) keeps the base model intact but is brittle in specialized private corpora due to chunk-induced evidence fragmentation, retrieval drift, and long-context pressure that yields query-dependent prompt inflation. Inspired by how multimodal LLMs align heterogeneous modalities into a shared semantic space, we propose Generation-Augmented Generation (GAG), which treats private expertise as an additional expert modality and injects it via a compact, representation-level interface aligned to the frozen base model, avoiding prompt-time evidence serialization while enabling plug-and-play specialization and scalable multi-domain composition with reliable selective activation. Across two private scientific QA benchmarks (immunology adjuvant and catalytic materials) and mixed-domain evaluations, GAG improves specialist performance over strong RAG baselines by 15.34% and 14.86% on the two benchmarks, respectively, while maintaining performance on six open general benchmarks and enabling near-oracle selective activation for scalable multi-domain deployment.

QE-Catalytic: A Graph-Language Multimodal Base Model for Relaxed-Energy Prediction in Catalytic Adsorption

Adsorption energy is a key descriptor of catalytic reactivity. It is fundamentally defined as the difference between the relaxed total energy of the adsorbate-surface system and that of an appropriate reference state; therefore, the accuracy of relaxed-energy prediction directly determines the reliability of machine-learning-driven catalyst screening. E(3)-equivariant graph neural networks (GNNs) can natively operate on three-dimensional atomic coordinates under periodic boundary conditions and have demonstrated strong performance on such tasks. In contrast, language-model-based approaches, while enabling human-readable textual descriptions and reducing reliance on explicit graph -- thereby broadening applicability -- remain insufficient in both adsorption-configuration energy prediction accuracy and in distinguishing ``the same system with different configurations,'' even with graph-assisted pretraining in the style of GAP-CATBERTa. To this end, we propose QE-Catalytic, a multimodal framework that deeply couples a large language model (\textbf{Q}wen) with an E(3)-equivariant graph Transformer (\textbf{E}quiformer-V2), enabling unified support for adsorption-configuration property prediction and inverse design on complex catalytic surfaces. During prediction, QE-Catalytic jointly leverages three-dimensional structures and structured configuration text, and injects ``3D geometric information'' into the language channel via graph-text alignment, allowing it to function as a high-performance text-based predictor when precise coordinates are unavailable, while also autoregressively generating CIF files for target-energy-driven structure design and information completion. On OC20, QE-Catalytic reduces the MAE of relaxed adsorption energy from 0.713~eV to 0.486~eV, and consistently outperforms baseline models such as CatBERTa and GAP-CATBERTa across multiple evaluation protocols.