arXiv subjects

Kaiyuan Hou

Publications and source records attributed to Kaiyuan Hou.

8 recordsLinked to original sources

arXiv2026

LLM-Guided Dynamic Action Spaces for Synthesizable Molecular Optimization

Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic pathways. Existing synthesis-aware methods typically rely on exploring a large space of candidate transformations defined by reaction templates and purchasable building blocks. This search becomes even more challenging when property improvement requires multiple reaction steps, as the space expands further along the pathway. To address this challenge, we introduce MolReAct, which reformulates molecular optimization as search over compact reaction spaces proposed by a tool-augmented large language model (LLM). At each step, the LLM combines its prior chemical knowledge with cheminformatics tools to identify a molecule-specific set of compatible reactions, preserving synthesizability while making multi-step optimization feasible. Given this compact action space, we further leverage Group Relative Policy Optimization (GRPO) with the terminal oracle reward to improve long-term decision-making over multiple reaction steps. Across diverse molecular optimization tasks, MolReAct achieves the highest Top-10 score on 11 of 14 tasks and the best sample efficiency on 12 of 14 tasks, outperforming existing baselines under limited oracle budgets. Beyond these gains, MolReAct also provides each optimized molecule with a template-grounded synthetic pathway.

cs.LG↗

arXiv2026

Pro$^2$Assist: Continuous Step-aware Proactive Assistance with Multi-modal Egocentric Perception for Long-horizon Procedural Tasks

Procedural tasks with multiple ordered steps are ubiquitous in daily life. Recent advances in multimodal large language models (MLLMs) have enabled personal assistants that support daily activities. However, existing systems primarily provide reactive guidance triggered by user queries, or limited proactive assistance for isolated short-term events rather than long-horizon procedural tasks. In this work, we introduce Pro$^2$Assist, a step-aware proactive assistant that continuously tracks fine-grained task progress and reasons over the user's evolving state to provide timely assistance throughout tasks. Pro$^2$Assist leverages multimodal data from augmented reality (AR) glasses to achieve motion-based perception. It then extracts step-oriented procedural context from multi-scale temporal dynamics and task-specific expert knowledge. Based on both sensory input and procedural context, Pro$^2$Assist performs continuous reasoning to infer user needs and display timely assistance on AR glasses. We evaluate Pro$^2$Assist using a dataset curated from public sources and a real-world dataset collected on our testbed with AR glasses. Extensive evaluations show that Pro$^2$Assist outperforms the best-performing baselines by over 21% in procedural action understanding accuracy, and it achieves up to 2.29x the proactive timing accuracy of baselines. A user study with 20 participants further shows that 90% find Pro$^2$Assist useful, indicating its effectiveness for real-world procedural assistance.

cs.AI↗

arXiv2026

Peeling Context from Cause for Molecular Property Prediction

Deep models are used for molecular property prediction, yet they are often difficult to interpret and may rely on spurious context rather than causal structure, which reduces reliability under distribution shift and harms predictive performance. We introduce CLaP (Causal Layerwise Peeling), a framework that separates causal signal from context in a layerwise manner and integrates diverse graph representations of molecules. At each layer, a causal block performs a soft split into causal and non-causal branches, fuses causal evidence across modalities, and progressively removes batch-coupled context to focus on label-relevant structure, thereby limiting shortcut signals and stabilizing layerwise refinement. Across four molecular benchmarks, CLaP consistently improves MAE, MSE, and $R^2$ over competitive baselines. The model also produces atom-level causal saliency maps that highlight substructures responsible for predictions, providing actionable guidance for targeted molecular edits. Case studies confirm the accuracy of these maps and their alignment with chemical intuition. By peeling context from cause at every layer, the model yields predictors that are both accurate and interpretable for molecular design.

cs.LG↗

arXiv2025

TDBench: A Benchmark for Top-Down Image Understanding with Reliability Analysis of Vision-Language Models

Top-down images play an important role in safety-critical settings such as autonomous navigation and aerial surveillance, where they provide holistic spatial information that front-view images cannot capture. Despite this, Vision Language Models (VLMs) are mostly trained and evaluated on front-view benchmarks, leaving their performance in the top-down setting poorly understood. Existing evaluations also overlook a unique property of top-down images: their physical meaning is preserved under rotation. In addition, conventional accuracy metrics can be misleading, since they are often inflated by hallucinations or "lucky guesses", which obscures a model's true reliability and its grounding in visual evidence. To address these issues, we introduce TDBench, a benchmark for top-down image understanding that includes 2000 curated questions for each rotation. We further propose RotationalEval (RE), which measures whether models provide consistent answers across four rotated views of the same scene, and we develop a reliability framework that separates genuine knowledge from chance. Finally, we conduct four case studies targeting underexplored real-world challenges. By combining rigorous evaluation with reliability metrics, TDBench not only benchmarks VLMs in top-down perception but also provides a new perspective on trustworthiness, guiding the development of more robust and grounded AI systems. Project homepage: https://github.com/Columbia-ICSL/TDBench

cs.LG↗

arXiv2025

Exploring the Capabilities of LLMs for IMU-based Fine-grained Human Activity Understanding

Human activity recognition (HAR) using inertial measurement units (IMUs) increasingly leverages large language models (LLMs), yet existing approaches focus on coarse activities like walking or running. Our preliminary study indicates that pretrained LLMs fail catastrophically on fine-grained HAR tasks such as air-written letter recognition, achieving only near-random guessing accuracy. In this work, we first bridge this gap for flat-surface writing scenarios: by fine-tuning LLMs with a self-collected dataset and few-shot learning, we achieved up to a 129x improvement on 2D data. To extend this to 3D scenarios, we designed an encoder-based pipeline that maps 3D data into 2D equivalents, preserving the spatiotemporal information for robust letter prediction. Our end-to-end pipeline achieves 78% accuracy on word recognition with up to 5 letters in mid-air writing scenarios, establishing LLMs as viable tools for fine-grained HAR.

cs.CV↗

arXiv2025

Visualizing the Invisible: A Generative AR System for Intuitive Multi-Modal Sensor Data Presentation

Understanding sensor data can be difficult for non-experts because of the complexity and different semantic meanings of sensor modalities. This leads to a need for intuitive and effective methods to present sensor information. However, creating intuitive sensor data visualizations presents three key challenges: the variability of sensor readings, gaps in domain comprehension, and the dynamic nature of sensor data. To address these issues, we propose Vivar, a novel system that integrates multi-modal sensor data and presents 3D volumetric content for AR visualization. In particular, we introduce a cross-modal embedding approach that maps sensor data into a pre-trained visual embedding space through barycentric interpolation. This approach accurately reflects value changes in multi-modal sensor information, ensuring that sensor variations are properly shown in visualization outcomes. Vivar also incorporates sensor-aware AR scene generation using foundation models and 3D Gaussian Splatting (3DGS) without requiring domain expertise. In addition, Vivar leverages latent reuse and caching strategies to accelerate 2D and AR content generation, demonstrating 11x latency reduction without compromising quality. A user study involving over 503 participants, including domain experts, demonstrates Vivar's effectiveness in accuracy, consistency, and real-world applicability, paving the way for more intuitive sensor data visualization.

cs.HC↗

arXiv2025

FlexiFly: Interfacing the Physical World with Foundation Models Empowered by Reconfigurable Drone Systems

Foundation models (FM) have shown immense human-like capabilities for generating digital media. However, foundation models that can freely sense, interact, and actuate the physical domain is far from being realized. This is due to 1) requiring dense deployments of sensors to fully cover and analyze large spaces, while 2) events often being localized to small areas, making it difficult for FMs to pinpoint relevant areas of interest relevant to the current task. We propose FlexiFly, a platform that enables FMs to ``zoom in'' and analyze relevant areas with higher granularity to better understand the physical environment and carry out tasks. FlexiFly accomplishes by introducing 1) a novel image segmentation technique that aids in identifying relevant locations and 2) a modular and reconfigurable sensing and actuation drone platform that FMs can actuate to ``zoom in'' with relevant sensors and actuators. We demonstrate through real smart home deployments that FlexiFly enables FMs and LLMs to complete diverse tasks up to $85\%$ more successfully. FlexiFly is critical step towards FMs and LLMs that can naturally interface with the physical world.

cs.RO↗

arXiv2024

AIRA: A Low-cost IR-based Approach Towards Autonomous Precision Drone Landing and NLOS Indoor Navigation

Automatic drone landing is an important step for achieving fully autonomous drones. Although there are many works that leverage GPS, video, wireless signals, and active acoustic sensing to perform precise landing, autonomous drone landing remains an unsolved challenge for palm-sized microdrones that may not be able to support the high computational requirements of vision, wireless, or active audio sensing. We propose AIRA, a low-cost infrared light-based platform that targets precise and efficient landing of low-resource microdrones. AIRA consists of an infrared light bulb at the landing station along with an energy efficient hardware photodiode (PD) sensing platform at the bottom of the drone. AIRA costs under 83 USD, while achieving comparable performance to existing vision-based methods at a fraction of the energy cost. AIRA requires only three PDs without any complex pattern recognition models to accurately land the drone, under $10$cm of error, from up to $11.1$ meters away, compared to camera-based methods that require recognizing complex markers using high resolution images with a range of only up to $1.2$ meters from the same height. Moreover, we demonstrate that AIRA can accurately guide drones in low light and partial non line of sight scenarios, which are difficult for traditional vision-based approaches.

cs.RO↗