Jian Xu

Yanjie Li, Jian Xu, Xueqing Chen et al.

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.

Jiacheng You, Jingcheng Yang, Yuhang Xie et al.

Time-series forecasting in real-world applications such as finance and energy often faces challenges due to limited training data and complex, noisy temporal dynamics. Existing deep forecasting models typically supervise predictions using full-length temporal windows, which include substantial high-frequency noise and obscure long-term trends. Moreover, auxiliary variables containing rich domain-specific information are often underutilized, especially in few-shot settings. To address these challenges, we propose LoFT-LLM, a frequency-aware forecasting pipeline that integrates low-frequency learning with semantic calibration via a large language model (LLM). Firstly, a Patch Low-Frequency forecasting Module (PLFM) extracts stable low-frequency trends from localized spectral patches. Secondly, a residual learner then models high-frequency variations. Finally, a fine-tuned LLM refines the predictions by incorporating auxiliary context and domain knowledge through structured natural language prompts. Extensive experiments on financial and energy datasets demonstrate that LoFT-LLM significantly outperforms strong baselines under both full-data and few-shot regimes, delivering superior accuracy, robustness, and interpretability.