Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization

In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that already meet such criteria. However, existing computational approaches and instruction-tuned LLMs fail to capture such nuanced property-specific objectives, limiting their practical applicability. To address this, we introduce C-MuMOInstruct, the first instruction-tuning dataset focused on multi-property optimization with explicit, property-specific objectives. Leveraging C-MuMOInstruct, we develop GeLLMO-Cs, a series of instruction-tuned LLMs that can perform targeted property-specific optimization. Our experiments across 5 in-distribution and 5 out-of-distribution tasks show that GeLLMO-Cs consistently outperform strong baselines, achieving up to 126% higher success rate. Notably, GeLLMO-Cs exhibit impressive 0-shot generalization to novel optimization tasks and unseen instructions. This offers a step toward a foundational LLM to support realistic, diverse optimizations with property-specific objectives. C-MuMOInstruct and code are accessible through https://github.com/ninglab/GeLLMO-C.

Why Distillation can Outperform Zero-RL: The Role of Flexible Reasoning

Reinforcement learning (RL) has played an important role in improving the reasoning ability of large language models (LLMs). Some studies apply RL directly to \textit{smaller} base models (known as zero-RL) and also achieve notable progress. However, in this paper, we show that using only 920 examples, a simple distillation method based on the base model can clearly outperform zero-RL, which typically requires much more data and computational cost. By analyzing the token frequency in model outputs, we find that the distilled model shows more flexible reasoning. It uses anthropomorphic tokens and logical connectors much more often than the zero-RL model. Further analysis reveals that distillation enhances the presence of two advanced cognitive behaviors: Multi-Perspective Thinking or Attempting and Metacognitive Awareness. Frequent occurrences of these two advanced cognitive behaviors give rise to flexible reasoning, which is essential for solving complex reasoning problems, while zero-RL fails to significantly boost the frequency of these behaviors.

Offline Guarded Safe Reinforcement Learning for Medical Treatment Optimization Strategies

When applying offline reinforcement learning (RL) in healthcare scenarios, the out-of-distribution (OOD) issues pose significant risks, as inappropriate generalization beyond clinical expertise can result in potentially harmful recommendations. While existing methods like conservative Q-learning (CQL) attempt to address the OOD issue, their effectiveness is limited by only constraining action selection by suppressing uncertain actions. This action-only regularization imitates clinician actions that prioritize short-term rewards, but it fails to regulate downstream state trajectories, thereby limiting the discovery of improved long-term treatment strategies. To safely improve policy beyond clinician recommendations while ensuring that state-action trajectories remain in-distribution, we propose \textit{Offline Guarded Safe Reinforcement Learning} ($\mathsf{OGSRL}$), a theoretically grounded model-based offline RL framework. $\mathsf{OGSRL}$ introduces a novel dual constraint mechanism for improving policy with reliability and safety. First, the OOD guardian is established to specify clinically validated regions for safe policy exploration. By constraining optimization within these regions, it enables the reliable exploration of treatment strategies that outperform clinician behavior by leveraging the full patient state history, without drifting into unsupported state-action trajectories. Second, we introduce a safety cost constraint that encodes medical knowledge about physiological safety boundaries, providing domain-specific safeguards even in areas where training data might contain potentially unsafe interventions. Notably, we provide theoretical guarantees on safety and near-optimality: policies that satisfy these constraints remain in safe and reliable regions and achieve performance close to the best possible policy supported by the data.

Tactile-based Reinforcement Learning for Adaptive Grasping under Observation Uncertainties

Robotic manipulation in industrial scenarios such as construction commonly faces uncertain observations in which the state of the manipulating object may not be accurately captured due to occlusions and partial observables. For example, object status estimation during pipe assembly, rebar installation, and electrical installation can be impacted by observation errors. Traditional vision-based grasping methods often struggle to ensure robust stability and adaptability. To address this challenge, this paper proposes a tactile simulator that enables a tactile-based adaptive grasping method to enhance grasping robustness. This approach leverages tactile feedback combined with the Proximal Policy Optimization (PPO) reinforcement learning algorithm to dynamically adjust the grasping posture, allowing adaptation to varying grasping conditions under inaccurate object state estimations. Simulation results demonstrate that the proposed method effectively adapts grasping postures, thereby improving the success rate and stability of grasping tasks.

R1-Reward: Training Multimodal Reward Model Through Stable Reinforcement Learning

Multimodal Reward Models (MRMs) play a crucial role in enhancing the performance of Multimodal Large Language Models (MLLMs). While recent advancements have primarily focused on improving the model structure and training data of MRMs, there has been limited exploration into the effectiveness of long-term reasoning capabilities for reward modeling and how to activate these capabilities in MRMs. In this paper, we explore how Reinforcement Learning (RL) can be used to improve reward modeling. Specifically, we reformulate the reward modeling problem as a rule-based RL task. However, we observe that directly applying existing RL algorithms, such as Reinforce++, to reward modeling often leads to training instability or even collapse due to the inherent limitations of these algorithms. To address this issue, we propose the StableReinforce algorithm, which refines the training loss, advantage estimation strategy, and reward design of existing RL methods. These refinements result in more stable training dynamics and superior performance. To facilitate MRM training, we collect 200K preference data from diverse datasets. Our reward model, R1-Reward, trained using the StableReinforce algorithm on this dataset, significantly improves performance on multimodal reward modeling benchmarks. Compared to previous SOTA models, R1-Reward achieves a $8.4\%$ improvement on the VL Reward-Bench and a $14.3\%$ improvement on the Multimodal Reward Bench. Moreover, with more inference compute, R1-Reward's performance is further enhanced, highlighting the potential of RL algorithms in optimizing MRMs.

Large Language Model Empowered Privacy-Protected Framework for PHI Annotation in Clinical Notes

The de-identification of private information in medical data is a crucial process to mitigate the risk of confidentiality breaches, particularly when patient personal details are not adequately removed before the release of medical records. Although rule-based and learning-based methods have been proposed, they often struggle with limited generalizability and require substantial amounts of annotated data for effective performance. Recent advancements in large language models (LLMs) have shown significant promise in addressing these issues due to their superior language comprehension capabilities. However, LLMs present challenges, including potential privacy risks when using commercial LLM APIs and high computational costs for deploying open-source LLMs locally. In this work, we introduce LPPA, an LLM-empowered Privacy-Protected PHI Annotation framework for clinical notes, targeting the English language. By fine-tuning LLMs locally with synthetic notes, LPPA ensures strong privacy protection and high PHI annotation accuracy. Extensive experiments demonstrate LPPA's effectiveness in accurately de-identifying private information, offering a scalable and efficient solution for enhancing patient privacy protection.

GPT-PPG: A GPT-based Foundation Model for Photoplethysmography Signals

This study introduces a novel application of a Generative Pre-trained Transformer (GPT) model tailored for photoplethysmography (PPG) signals, serving as a foundation model for various downstream tasks. Adapting the standard GPT architecture to suit the continuous characteristics of PPG signals, our approach demonstrates promising results. Our models are pre-trained on our extensive dataset that contains more than 200 million 30s PPG samples. We explored different supervised fine-tuning techniques to adapt our model to downstream tasks, resulting in performance comparable to or surpassing current state-of-the-art (SOTA) methods in tasks like atrial fibrillation detection. A standout feature of our GPT model is its inherent capability to perform generative tasks such as signal denoising effectively, without the need for further fine-tuning. This success is attributed to the generative nature of the GPT framework.

State-of-the-Art Stroke Lesion Segmentation at 1/1000th of Parameters

Efficient and accurate whole-brain lesion segmentation remains a challenge in medical image analysis. In this work, we revisit MeshNet, a parameter-efficient segmentation model, and introduce a novel multi-scale dilation pattern with an encoder-decoder structure. This innovation enables capturing broad contextual information and fine-grained details without traditional downsampling, upsampling, or skip-connections. Unlike previous approaches processing subvolumes or slices, we operate directly on whole-brain $256^3$ MRI volumes. Evaluations on the Aphasia Recovery Cohort (ARC) dataset demonstrate that MeshNet achieves superior or comparable DICE scores to state-of-the-art architectures such as MedNeXt and U-MAMBA at 1/1000th of parameters. Our results validate MeshNet's strong balance of efficiency and performance, making it particularly suitable for resource-limited environments such as web-based applications and opening new possibilities for the widespread deployment of advanced medical image analysis tools.

$\mathtt{GeLLM^3O}$: Generalizing Large Language Models for Multi-property Molecule Optimization

Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile, Large Language Models (LLMs) demonstrate remarkable out-of-domain generalizability to novel tasks. To demonstrate LLMs' potential for molecule optimization, we introduce $\mathtt{MoMUInstruct}$, the first high-quality instruction-tuning dataset specifically focused on complex multi-property molecule optimization tasks. Leveraging $\mathtt{MoMUInstruct}$, we develop $\mathtt{GeLLM^3O}$s, a series of instruction-tuned LLMs for molecule optimization. Extensive evaluations across 5 in-domain and 5 out-of-domain tasks demonstrate that $\mathtt{GeLLM^3O}$s consistently outperform state-of-the-art baselines. $\mathtt{GeLLM^3O}$s also exhibit outstanding zero-shot generalization to unseen tasks, significantly outperforming powerful closed-source LLMs. Such strong generalizability demonstrates the tremendous potential of $\mathtt{GeLLM^3O}$s as foundational models for molecule optimization, thereby tackling novel optimization tasks without resource-intensive retraining. $\mathtt{MoMUInstruct}$, models, and code are accessible through https://github.com/ninglab/GeLLMO.

Continuous Cardiac Arrest Prediction in ICU using PPG Foundation Model

Non-invasive patient monitoring for tracking and predicting adverse acute health events is an emerging area of research. We pursue in-hospital cardiac arrest (IHCA) prediction using only single-channel finger photoplethysmography (PPG) signals. Our proposed two-stage model Feature Extractor-Aggregator Network (FEAN) leverages powerful representations from pre-trained PPG foundation models (PPG-GPT of size up to 1 Billion) stacked with sequential classification models. We propose two FEAN variants ("1H", "FH") which use the latest one-hour and (max) 24-hour history to make decisions respectively. Our study is the first to present IHCA prediction results in ICU patients using only unimodal (continuous PPG signal) waveform deep representations. With our best model, we obtain an average of 0.79 AUROC over 24~h prediction window before CA event onset with our model peaking performance at 0.82 one hour before CA. We also provide a comprehensive analysis of our model through architectural tuning and PaCMAP visualization of patient health trajectory in latent space.