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

Identifying subtle phenotypic variations in cellular images is critical for advancing biological research and accelerating drug discovery. These variations are often masked by the inherent cellular heterogeneity, making it challenging to…

In data-driven drug discovery, designing molecular descriptors is a very important task. Deep generative models such as variational autoencoders (VAEs) offer a potential solution by designing descriptors as probabilistic latent vectors…

Diffusion probabilistic models have been shown to generate state-of-the-art results on several competitive image synthesis benchmarks but lack a low-dimensional, interpretable latent space, and are slow at generation. On the other hand,…

Topology optimization enables the automated design of efficient structures by optimally distributing material within a defined domain. However, traditional gradient-based methods often scale poorly with increasing resolution and…

In the past decade, Artificial Intelligence driven drug design and discovery has been a hot research topic, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the latest…

When reliable target structures are unavailable at scale or phenotypes arise from dysregulated pathways, transcriptomic perturbations provide a system-level functional readout for drug action. In this work, we formalize…

Predictive modeling often faces challenges due to limited data availability and quality, especially in domains where collected features are weakly correlated with outcomes and where additional feature collection is constrained by ethical or…

Pathomics is a recent approach that offers rich quantitative features beyond what black-box deep learning can provide, supporting more reproducible and explainable biomarkers in digital pathology. However, many derived features (e.g.,…

For the past few years, deep generative models have increasingly been used in biological research for a variety of tasks. Recently, they have proven to be valuable for uncovering subtle cell phenotypic differences that are not directly…

State-of-the-art attribution methods rely on adversarial sample generation that applies an all-pass filter across the frequency spectrum, discarding fine-grained high-frequency information that is demonstrably important for accurate feature…

Unconstrained Image generation with high realism is now possible using recent Generative Adversarial Networks (GANs). However, it is quite challenging to generate images with a given set of attributes. Recent methods use style-based GAN…

High-throughput phenotypic screens generate vast microscopy image datasets that push the limits of generative models due to their large dimensionality. Despite the growing popularity of general-purpose models trained on natural images for…

Cellular differentiation is governed by gene regulatory networks, the high-dimensional stochastic biochemical systems that determine the transcriptional landscape and mediate cellular responses to signals and perturbations. Although…

Current molecular generative models primarily focus on improving drug-target binding affinity and specificity, often neglecting the system-level phenotypic effects elicited by compounds. Transcriptional profiles, as molecule-level readouts…

Diffusion probabilistic models (DPMs) have shown remarkable results on various image synthesis tasks such as text-to-image generation and image inpainting. However, compared to other generative methods like VAEs and GANs, DPMs lack a…

Pan-sharpening involves reconstructing missing high-frequency information in multi-spectral images with low spatial resolution, using a higher-resolution panchromatic image as guidance. Although the inborn connection with frequency domain,…

Diffusion models have emerged as a leading framework in generative modeling, poised to transform the traditionally slow and costly process of drug discovery. This review provides a systematic comparison of their application in designing two…

The design of an experiment, e.g., the setting of initial conditions, strongly influences the accuracy of the whole process of determining model parameters from data. We impose a sensitivity-based approach for choosing optimal design…

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…

Video generation based on diffusion models presents a challenging multimodal task, with video editing emerging as a pivotal direction in this field. Recent video editing approaches primarily fall into two categories: training-required and…