Kwok-Yan Lam
Publications
A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era
Molecular property prediction integrates quantum chemistry, cheminformatics, and deep learning to connect molecular structure with physicochemical and biological behavior. This survey traces four complementary paradigms, including Quantum, Descriptor Machine Learning, Geometric Deep Learning, and Foundation Models, and outlines a unified taxonomy linking molecular representations, model architectures, and interdisciplinary applications. Benchmark analyses integrate evidence from both widely used datasets and datasets reflecting industry perspectives, encompassing quantum, physicochemical, physiological, and biophysical domains. The survey examines current standards in data curation, splitting strategies, and evaluation protocols, highlighting challenges including inconsistent stereochemistry, heterogeneous assay sources, and reproducibility limitations under random or poorly defined splits. These observations motivate the modernization of benchmark design toward more transparent, time- and scaffold-aware methodologies. We further propose three forward-looking directions: (i) physics-aware learning embedding quantum consistency, (ii) uncertainty-calibrated foundation models for trustworthy inference, and (iii) realistic multimodal benchmark ecosystems integrating computational and experimental data. Repository: https://github.com/Zongru-Li/Survey-and-Benchmarks-of-DL-for-Molecular-Property-Prediction-in-the-Foundation-Model-Era.
RedVisor: Reasoning-Aware Prompt Injection Defense via Zero-Copy KV Cache Reuse
Large Language Models (LLMs) are increasingly vulnerable to Prompt Injection (PI) attacks, where adversarial instructions hidden within retrieved contexts hijack the model's execution flow. Current defenses typically face a critical trade-off: prevention-based fine-tuning often degrades general utility via the "alignment tax", while detection-based filtering incurs prohibitive latency and memory costs. To bridge this gap, we propose RedVisor, a unified framework that synthesizes the explainability of detection systems with the seamless integration of prevention strategies. To the best of our knowledge, RedVisor is the first approach to leverage fine-grained reasoning paths to simultaneously detect attacks and guide the model's safe response. We implement this via a lightweight, removable adapter positioned atop the frozen backbone. This adapter serves a dual function: it first generates an explainable analysis that precisely localizes the injection and articulates the threat, which then explicitly conditions the model to reject the malicious command. Uniquely, the adapter is active only during this reasoning phase and is effectively muted during the subsequent response generation. This architecture yields two distinct advantages: (1) it mathematically preserves the backbone's original utility on benign inputs; and (2) it enables a novel KV Cache Reuse strategy, eliminating the redundant prefill computation inherent to decoupled pipelines. We further pioneer the integration of this defense into the vLLM serving engine with custom kernels. Experiments demonstrate that RedVisor outperforms state-of-the-art defenses in detection accuracy and throughput while incurring negligible utility loss.
MODE: Efficient Time Series Prediction with Mamba Enhanced by Low-Rank Neural ODEs
Time series prediction plays a pivotal role across diverse domains such as finance, healthcare, energy systems, and environmental modeling. However, existing approaches often struggle to balance efficiency, scalability, and accuracy, particularly when handling long-range dependencies and irregularly sampled data. To address these challenges, we propose MODE, a unified framework that integrates Low-Rank Neural Ordinary Differential Equations (Neural ODEs) with an Enhanced Mamba architecture. As illustrated in our framework, the input sequence is first transformed by a Linear Tokenization Layer and then processed through multiple Mamba Encoder blocks, each equipped with an Enhanced Mamba Layer that employs Causal Convolution, SiLU activation, and a Low-Rank Neural ODE enhancement to efficiently capture temporal dynamics. This low-rank formulation reduces computational overhead while maintaining expressive power. Furthermore, a segmented selective scanning mechanism, inspired by pseudo-ODE dynamics, adaptively focuses on salient subsequences to improve scalability and long-range sequence modeling. Extensive experiments on benchmark datasets demonstrate that MODE surpasses existing baselines in both predictive accuracy and computational efficiency. Overall, our contributions include: (1) a unified and efficient architecture for long-term time series modeling, (2) integration of Mamba's selective scanning with low-rank Neural ODEs for enhanced temporal representation, and (3) substantial improvements in efficiency and scalability enabled by low-rank approximation and dynamic selective scanning.