arXiv subjects

Sujee Lee

Publications and source records attributed to Sujee Lee.

4 recordsLinked to original sources

arXiv2026

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.

cs.AI↗

arXiv2024

Intelligent Repetition Counting for Unseen Exercises: A Few-Shot Learning Approach with Sensor Signals

Sensing technology has significantly advanced in automating systems that reflect human movement, particularly in robotics and healthcare, where it is used to automatically detect target movements. 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. 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. 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.

cs.LG↗

arXiv2024

Development and Validation of Heparin Dosing Policies Using an Offline Reinforcement Learning Algorithm

Appropriate medication dosages in the intensive care unit (ICU) are critical for patient survival. Heparin, used to treat thrombosis and inhibit blood clotting in the ICU, requires careful administration due to its complexity and sensitivity to various factors, including patient clinical characteristics, underlying medical conditions, and potential drug interactions. Incorrect dosing can lead to severe complications such as strokes or excessive bleeding. To address these challenges, this study proposes a reinforcement learning (RL)-based personalized optimal heparin dosing policy that guides dosing decisions reliably within the therapeutic range based on individual patient conditions. A batch-constrained policy was implemented to minimize out-of-distribution errors in an offline RL environment and effectively integrate RL with existing clinician policies. The policy's effectiveness was evaluated using weighted importance sampling, an off-policy evaluation method, and the relationship between state representations and Q-values was explored using t-SNE. Both quantitative and qualitative analyses were conducted using the Medical Information Mart for Intensive Care III (MIMIC-III) database, demonstrating the efficacy of the proposed RL-based medication policy. Leveraging advanced machine learning techniques and extensive clinical data, this research enhances heparin administration practices and establishes a precedent for the development of sophisticated decision-support tools in medicine.

cs.LG↗

arXiv2024

OMG-RL:Offline Model-based Guided Reward Learning for Heparin Treatment

Accurate medication dosing holds an important position in the overall patient therapeutic process. Therefore, much research has been conducted to develop optimal administration strategy based on Reinforcement learning (RL). However, Relying solely on a few explicitly defined reward functions makes it difficult to learn a treatment strategy that encompasses the diverse characteristics of various patients. Moreover, the multitude of drugs utilized in clinical practice makes it infeasible to construct a dedicated reward function for each medication. Here, we tried to develop a reward network that captures clinicians' therapeutic intentions, departing from explicit rewards, and to derive an optimal heparin dosing policy. In this study, we introduce Offline Model-based Guided Reward Learning (OMG-RL), which performs offline inverse RL (IRL). Through OMG-RL, we learn a parameterized reward function that captures the expert's intentions from limited data, thereby enhancing the agent's policy. We validate the proposed approach on the heparin dosing task. We show that OMG-RL policy is positively reinforced not only in terms of the learned reward network but also in activated partial thromboplastin time (aPTT), a key indicator for monitoring the effects of heparin. This means that the OMG-RL policy adequately reflects clinician's intentions. This approach can be widely utilized not only for the heparin dosing problem but also for RL-based medication dosing tasks in general.

cs.LG↗