Multi-Granular Rationale-Guided Molecular LLM for Property Prediction

Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery. Molecular LLMs represent a molecule through several modalities, notably a 1D SMILES sequence or a 2D molecular graph. Both encode molecular information implicitly, so the contribution of individual substructures remains opaque. Retrieval and augmentation methods add context, but from external sources. However, the cues chemists reason over are the internal substructures that drive a property up or down. We propose MR-MoL, a multi-granular rationale-guided molecular LLM that supplies this evidence directly. A fine-tuned GNN scores each substructure through masking, and the most influential ones are serialized as a ranked, direction-tagged rationale that the LLM reads alongside the SMILES sequence and molecular graph. The rationale spans three levels of granularity: Murcko scaffolds with their side chains, BRICS fragments, and functional groups. This is, to our knowledge, the first method to expose GNN-derived attributions to an LLM as evidence for property prediction. On eight MoleculeNet tasks, MR-MoL achieves the best overall results among generalist models and narrows the gap to specialist models tuned for each task. Five diagnostics further confirm that the model reads the rationale rather than merely benefiting from its presence. Its direction, rank, and substructure each shape the prediction, and its attributions reproduce known structure-property relationships.

Metric-Based Few-Shot Learning for Exercise Repetition Counting with IMU Data

This study develops a method to automatically count exercise repetitions by analyzing IMU signals, with a focus on a universal exercise repetition counting task that counts all types of exercise movements, including novel exercises not seen during training, using a single model. A key challenge in developing such a model is handling the considerable variation in peak patterns across different types of exercises. Since peak patterns can vary significantly between different exercises as well as between individuals performing the same exercise, the model needs to learn a complex embedding space of sensor data to generalize effectively. To address this challenge, we propose a repetition counting technique utilizing a deep metric-based few-shot learning approach, designed to handle both existing and novel exercises. By redefining the counting task as a few-shot classification problem, the method is capable of detecting peak repetition patterns in exercises not seen during training. The approach employs a Siamese network with triplet loss, optimizing the embedding space to distinguish between peak and non-peak frames. The proposed framework is composed of three main phases: standard classification training, few-shot training, and fine-tuning for novel exercises, followed by post-processing to refine the final repetition counts. Evaluation results demonstrate the effectiveness of the proposed approach, showing an 86.8% probability of accurately counting ten or more repetitions within a single set across 28 different exercises. This performance highlights the model's ability to generalize across various exercise types, including those not present in the training data. Such robustness and adaptability make the system a strong candidate for real-time implementation in fitness and healthcare applications.