相关论文: PhAME: Phenotype-Aware Molecular Editing via Laten…

Reliable large-scale cell detection and segmentation is the fundamental first step to understanding biological processes in the brain. The ability to phenotype cells at scale can accelerate preclinical drug evaluation and system-level brain…

Phenotypic variability in a population of cells can work as the bet-hedging of the cells under an unpredictably changing environment, the typical example of which is the bacterial persistence. To understand the strategy to control such…

Detailed phenotype information is fundamental to accurate diagnosis and risk estimation of diseases. As a rich source of phenotype information, electronic health records (EHRs) promise to empower diagnostic variant interpretation. However,…

The chemical space of drug-like molecules is vast, motivating the development of generative models that must learn broad chemical distributions, enable conditional generation by capturing structure-property representations, and provide fast…

Accurate and safe medication recommendations are critical for effective clinical decision-making, especially in multimorbidity cases. However, existing systems rely on point-wise prediction paradigms that overlook synergistic drug effects…

Diffusion models achieve state-of-the-art image generation but remain computationally costly due to iterative denoising. Latent-space models like Stable Diffusion reduce overhead yet lose fine detail, while retrieval-augmented methods…

Based on the traditional VAE, a novel neural network model is presented, with the latest molecular representation, SELFIES, to improve the effect of generating new molecules. In this model, multi-layer convolutional network and Fisher…

We present TALE, a novel training-free framework harnessing the generative capabilities of text-to-image diffusion models to address the cross-domain image composition task that focuses on flawlessly incorporating user-specified objects…

Lead optimization is a pivotal task in the drug design phase within the drug discovery lifecycle. The primary objective is to refine the lead compound to meet specific molecular properties for progression to the subsequent phase of…

Optimizing chemical molecules for desired properties lies at the core of drug development. Despite initial successes made by deep generative models and reinforcement learning methods, these methods were mostly limited by the requirement of…

Searching for novel molecular compounds with desired properties is an important problem in drug discovery. Many existing frameworks generate molecules one atom at a time. We instead propose a flexible editing paradigm that generates…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

In spite of the remarkable potential of Latent Diffusion Models (LDMs) in image generation, the desired properties and optimal design of the autoencoders have been underexplored. In this work, we analyze the role of autoencoders in LDMs and…

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of…

The widespread emergence of face-swap Deepfake videos poses growing risks to digital security, privacy, and media integrity, necessitating effective forensic tools for identifying the source of such manipulations. Although most prior…

Recent advances in generative deep learning have transformed small molecule design, but most methods lack biological systems context, focusing narrowly on specific protein pockets. We introduce a non-differentiable diffusion guidance method…

Generative data augmentation with latent diffusion models is a promising strategy for addressing class imbalance in medical imaging, yet current approaches focus on perceptual fidelity and domain-specific autoencoder fine-tuning while…

Medical imaging provides many valuable clues involving anatomical structure and pathological characteristics. However, image degradation is a common issue in clinical practice, which can adversely impact the observation and diagnosis by…

Latent diffusion models (LDMs) achieve state-of-the-art image synthesis, yet their reconstruction-style denoising objective provides only indirect semantic supervision: high-level semantics emerge slowly, requiring longer training and…

Drug discovery is a complex, multi-step pipeline that remains heavily dependent on manual, experience-driven operations; meanwhile, existing customized artificial intelligence tools are fragmented across web applications, desktop software,…