The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations require several pre-processing steps: endpoint minimization, structural alig... read more
Resistant bacterial infections remain a major clinical challenge, often necessitating combination therapy, namely use of two or more antibiotics with different mechanisms of action. However, the systematic design of such therapies is still lacking. T... read more
Accurate diagnosis of brain disorders (BDs) is challenging in clinical practice. Most existing deep learning-based methods perform diagnosis only in a one-step manner, ignoring the step-wise, multi-level diagnosis processes as performed by radiologis... read more
Journal of molecular graphics & modelling
Apr 3, 2026
Vascular Endothelial Growth Factor Receptor 2 (VEGFR2) is a critical therapeutic target in cancer due to its role in pathological angiogenesis and tumor progression. Despite available FDA-approved VEGFR2 tyrosine kinase inhibitors (TKIs), challenges ... read more
Disposable face masks have emerged as a widespread source of post-COVID contamination in aquatic environments, particularly in coastal and nearshore waters. However, their capacity to interact with co-occurring contaminants has received limited atten... read more
Antipsychotic treatment is associated with higher risk of major adverse cardiovascular events (MACEs), and risk may vary by multimorbidity and concomitant medications. Using Hong Kong electronic health records, we followed 26,274 MACE-free adults (18... read more
We present Moondream Segmentation, a referring image segmentation extension of Moondream 3, a vision-language model. Given an image and a referring expression, the model autoregressively decodes a vector path and iteratively refines the rasterized ma... read more
Robust 3D environmental perception is critical for applications such as autonomous driving and robot navigation. However, optical sensors such as cameras and LiDAR often fail under adverse conditions, including smoke, fog, and non-ideal lighting. Alt... read more
Automated recognition of autistic behaviors in children is essential for early intervention and objective clinical assessment. However, the development of robust models is severely hindered by strict privacy regulations (e.g., HIPAA) and the sensitiv... read more
We introduce a wavelength-multiplexed massively parallel diffractive information storage platform composed of dielectric surfaces that are structurally optimized at the wavelength scale using deep learning to store and project thousands of distinct i... read more
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