$\mathtt{GeLLM^3O}$: 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.

Early Risk Prediction of Pediatric Cardiac Arrest from Electronic Health Records via Multimodal Fused Transformer

Early prediction of pediatric cardiac arrest (CA) is critical for timely intervention in high-risk intensive care settings. We introduce PedCA-FT, a novel transformer-based framework that fuses tabular view of EHR with the derived textual view of EHR to fully unleash the interactions of high-dimensional risk factors and their dynamics. By employing dedicated transformer modules for each modality view, PedCA-FT captures complex temporal and contextual patterns to produce robust CA risk estimates. Evaluated on a curated pediatric cohort from the CHOA-CICU database, our approach outperforms ten other artificial intelligence models across five key performance metrics and identifies clinically meaningful risk factors. These findings underscore the potential of multimodal fusion techniques to enhance early CA detection and improve patient care.

MARAGE: Transferable Multi-Model Adversarial Attack for Retrieval-Augmented Generation Data Extraction

Retrieval-Augmented Generation (RAG) offers a solution to mitigate hallucinations in Large Language Models (LLMs) by grounding their outputs to knowledge retrieved from external sources. The use of private resources and data in constructing these external data stores can expose them to risks of extraction attacks, in which attackers attempt to steal data from these private databases. Existing RAG extraction attacks often rely on manually crafted prompts, which limit their effectiveness. In this paper, we introduce a framework called MARAGE for optimizing an adversarial string that, when appended to user queries submitted to a target RAG system, causes outputs containing the retrieved RAG data verbatim. MARAGE leverages a continuous optimization scheme that integrates gradients from multiple models with different architectures simultaneously to enhance the transferability of the optimized string to unseen models. Additionally, we propose a strategy that emphasizes the initial tokens in the target RAG data, further improving the attack's generalizability. Evaluations show that MARAGE consistently outperforms both manual and optimization-based baselines across multiple LLMs and RAG datasets, while maintaining robust transferability to previously unseen models. Moreover, we conduct probing tasks to shed light on the reasons why MARAGE is more effective compared to the baselines and to analyze the impact of our approach on the model's internal state.

Data Center Cooling System Optimization Using Offline Reinforcement Learning

The recent advances in information technology and artificial intelligence have fueled a rapid expansion of the data center (DC) industry worldwide, accompanied by an immense appetite for electricity to power the DCs. In a typical DC, around 30~40% of the energy is spent on the cooling system rather than on computer servers, posing a pressing need for developing new energy-saving optimization technologies for DC cooling systems. However, optimizing such real-world industrial systems faces numerous challenges, including but not limited to a lack of reliable simulation environments, limited historical data, and stringent safety and control robustness requirements. In this work, we present a novel physics-informed offline reinforcement learning (RL) framework for energy efficiency optimization of DC cooling systems. The proposed framework models the complex dynamical patterns and physical dependencies inside a server room using a purposely designed graph neural network architecture that is compliant with the fundamental time-reversal symmetry. Because of its well-behaved and generalizable state-action representations, the model enables sample-efficient and robust latent space offline policy learning using limited real-world operational data. Our framework has been successfully deployed and verified in a large-scale production DC for closed-loop control of its air-cooling units (ACUs). We conducted a total of 2000 hours of short and long-term experiments in the production DC environment. The results show that our method achieves 14~21% energy savings in the DC cooling system, without any violation of the safety or operational constraints. Our results have demonstrated the significant potential of offline RL in solving a broad range of data-limited, safety-critical real-world industrial control problems.

A Visual Cooperative Localization Method for Airborne Magnetic Surveying Based on a Manifold Sensor Fusion Algorithm Using Lie Groups

Recent advancements in UAV technology have spurred interest in developing multi-UAV aerial surveying systems for use in confined environments where GNSS signals are blocked or jammed. This paper focuses airborne magnetic surveying scenarios. To obtain clean magnetic measurements reflecting the Earth's magnetic field, the magnetic sensor must be isolated from other electronic devices, creating a significant localization challenge. We propose a visual cooperative localization solution. The solution incorporates a visual processing module and an improved manifold-based sensor fusion algorithm, delivering reliable and accurate positioning information. Real flight experiments validate the approach, demonstrating single-axis centimeter-level accuracy and decimeter-level overall 3D positioning accuracy.

Adapting Job Recommendations to User Preference Drift with Behavioral-Semantic Fusion Learning

Job recommender systems are crucial for aligning job opportunities with job-seekers in online job-seeking. However, users tend to adjust their job preferences to secure employment opportunities continually, which limits the performance of job recommendations. The inherent frequency of preference drift poses a challenge to promptly and precisely capture user preferences. To address this issue, we propose a novel session-based framework, BISTRO, to timely model user preference through fusion learning of semantic and behavioral information. Specifically, BISTRO is composed of three stages: 1) coarse-grained semantic clustering, 2) fine-grained job preference extraction, and 3) personalized top-$k$ job recommendation. Initially, BISTRO segments the user interaction sequence into sessions and leverages session-based semantic clustering to achieve broad identification of person-job matching. Subsequently, we design a hypergraph wavelet learning method to capture the nuanced job preference drift. To mitigate the effect of noise in interactions caused by frequent preference drift, we innovatively propose an adaptive wavelet filtering technique to remove noisy interaction. Finally, a recurrent neural network is utilized to analyze session-based interaction for inferring personalized preferences. Extensive experiments on three real-world offline recruitment datasets demonstrate the significant performances of our framework. Significantly, BISTRO also excels in online experiments, affirming its effectiveness in live recruitment settings. This dual success underscores the robustness and adaptability of BISTRO. The source code is available at https://github.com/Applied-Machine-Learning-Lab/BISTRO.

From Basic to Extra Features: Hypergraph Transformer Pretrain-then-Finetuning for Balanced Clinical Predictions on EHR

Electronic Health Records (EHRs) contain rich patient information and are crucial for clinical research and practice. In recent years, deep learning models have been applied to EHRs, but they often rely on massive features, which may not be readily available for all patients. We propose HTP-Star, which leverages hypergraph structures with a pretrain-then-finetune framework for modeling EHR data, enabling seamless integration of additional features. Additionally, we design two techniques, namely (1) Smoothness-inducing Regularization and (2) Group-balanced Reweighting, to enhance the model's robustness during fine-tuning. Through experiments conducted on two real EHR datasets, we demonstrate that HTP-Star consistently outperforms various baselines while striking a balance between patients with basic and extra features.

PromptLink: Leveraging Large Language Models for Cross-Source Biomedical Concept Linking

Linking (aligning) biomedical concepts across diverse data sources enables various integrative analyses, but it is challenging due to the discrepancies in concept naming conventions. Various strategies have been developed to overcome this challenge, such as those based on string-matching rules, manually crafted thesauri, and machine learning models. However, these methods are constrained by limited prior biomedical knowledge and can hardly generalize beyond the limited amounts of rules, thesauri, or training samples. Recently, large language models (LLMs) have exhibited impressive results in diverse biomedical NLP tasks due to their unprecedentedly rich prior knowledge and strong zero-shot prediction abilities. However, LLMs suffer from issues including high costs, limited context length, and unreliable predictions. In this research, we propose PromptLink, a novel biomedical concept linking framework that leverages LLMs. It first employs a biomedical-specialized pre-trained language model to generate candidate concepts that can fit in the LLM context windows. Then it utilizes an LLM to link concepts through two-stage prompts, where the first-stage prompt aims to elicit the biomedical prior knowledge from the LLM for the concept linking task and the second-stage prompt enforces the LLM to reflect on its own predictions to further enhance their reliability. Empirical results on the concept linking task between two EHR datasets and an external biomedical KG demonstrate the effectiveness of PromptLink. Furthermore, PromptLink is a generic framework without reliance on additional prior knowledge, context, or training data, making it well-suited for concept linking across various types of data sources. The source code is available at https://github.com/constantjxyz/PromptLink.

Guidance Design for Escape Flight Vehicle Using Evolution Strategy Enhanced Deep Reinforcement Learning

Guidance commands of flight vehicles are a series of data sets with fixed time intervals, thus guidance design constitutes a sequential decision problem and satisfies the basic conditions for using deep reinforcement learning (DRL). In this paper, we consider the scenario where the escape flight vehicle (EFV) generates guidance commands based on DRL and the pursuit flight vehicle (PFV) generates guidance commands based on the proportional navigation method. For the EFV, the objective of the guidance design entails progressively maximizing the residual velocity, subject to the constraint imposed by the given evasion distance. Thus an irregular dynamic max-min problem of extremely large-scale is formulated, where the time instant when the optimal solution can be attained is uncertain and the optimum solution depends on all the intermediate guidance commands generated before. For solving this problem, a two-step strategy is conceived. In the first step, we use the proximal policy optimization (PPO) algorithm to generate the guidance commands of the EFV. The results obtained by PPO in the global search space are coarse, despite the fact that the reward function, the neural network parameters and the learning rate are designed elaborately. Therefore, in the second step, we propose to invoke the evolution strategy (ES) based algorithm, which uses the result of PPO as the initial value, to further improve the quality of the solution by searching in the local space. Simulation results demonstrate that the proposed guidance design method based on the PPO algorithm is capable of achieving a residual velocity of 67.24 m/s, higher than the residual velocities achieved by the benchmark soft actor-critic and deep deterministic policy gradient algorithms. Furthermore, the proposed ES-enhanced PPO algorithm outperforms the PPO algorithm by 2.7\%, achieving a residual velocity of 69.04 m/s.