Beyond Learning: A Training-Free Alternative to Model Adaptation

Despite the continuous research and evolution of language models, they sometimes underperform previous versions. Existing approaches to overcome these challenges are resource-intensive, highlighting the need for alternatives that enable immediate action. We assume that each language model has a local module inside that is suitable for a specific function. First, this work identifies a set of modules showing consistent and local activation changes under an inference workload through activation-based analysis. Subsequently, we transplant an internal module that is properly activated for a specific task into the target model, leading to immediate and measurable functional changes without additional training or fine-tuning. To experimentally demonstrate the effectiveness of the transplant technique, we quantify the relationship between transplant strength and performance improvement under different conditions for two language models. In the cross-generation setting, we find that transplanting activation-selected modules can substantially improve the underperforming model, reaching up to twice the target baseline and achieving gap-based recovery above 100%. Moreover, in transplant experiments between a base model and its instruction-tuned counterpart, transplantation improves the underperforming model toward the stronger baseline, yielding up to about 2.33 times the target baseline with gap-based recovery reaching up to 100% in the best case. These results show that meaningful capacity transfer can be realized through the implantation of highly localized modules implied by language models. Overall, this work provides empirical evidence for task-localized modularity in language models and presents a new research area: model transplantation.

Contrastive Domain Generalization for Cross-Instrument Molecular Identification in Mass Spectrometry

Identifying molecules from mass spectrometry (MS) data remains a fundamental challenge due to the semantic gap between physical spectral peaks and underlying chemical structures. Existing deep learning approaches often treat spectral matching as a closed-set recognition task, limiting their ability to generalize to unseen molecular scaffolds. To overcome this limitation, we propose a cross-modal alignment framework that directly maps mass spectra into the chemically meaningful molecular structure embedding space of a pretrained chemical language model. On a strict scaffold-disjoint benchmark, our model achieves a Top-1 accuracy of 42.2% in fixed 256-way zero-shot retrieval and demonstrates strong generalization under a global retrieval setting. Moreover, the learned embedding space demonstrates strong chemical coherence, reaching 95.4% accuracy in 5-way 5-shot molecular re-identification. These results suggest that explicitly integrating physical spectral resolution with molecular structure embedding is key to solving the generalization bottleneck in molecular identification from MS data.

Conditional Generative Framework with Peak-Aware Attention for Robust Chemical Detection under Interferences

Gas chromatography-mass spectrometry (GC-MS) is a widely used analytical method for chemical substance detection, but measurement reliability tends to deteriorate in the presence of interfering substances. In particular, interfering substances cause nonspecific peaks, residence time shifts, and increased background noise, resulting in reduced sensitivity and false alarms. To overcome these challenges, in this paper, we propose an artificial intelligence discrimination framework based on a peak-aware conditional generative model to improve the reliability of GC-MS measurements under interference conditions. The framework is learned with a novel peak-aware mechanism that highlights the characteristic peaks of GC-MS data, allowing it to generate important spectral features more faithfully. In addition, chemical and solvent information is encoded in a latent vector embedded with it, allowing a conditional generative adversarial neural network (CGAN) to generate a synthetic GC-MS signal consistent with the experimental conditions. This generates an experimental dataset that assumes indirect substance situations in chemical substance data, where acquisition is limited without conducting real experiments. These data are used for the learning of AI-based GC-MS discrimination models to help in accurate chemical substance discrimination. We conduct various quantitative and qualitative evaluations of the generated simulated data to verify the validity of the proposed framework. We also verify how the generative model improves the performance of the AI discrimination framework. Representatively, the proposed method is shown to consistently achieve cosine similarity and Pearson correlation coefficient values above 0.9 while preserving peak number diversity and reducing false alarms in the discrimination model.