相关论文: AffinityFlow: Guided Flows for Antibody Affinity M…

Deep generative models provide a promising approach to de novo 3D peptide design. Most of them jointly model the distributions of peptide's position, orientation, and conformation, attempting to simultaneously converge to the target pocket.…

Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding…

Data heterogeneity hinders clinical deployment of medical image analysis models, and generative data augmentation helps mitigate this issue. However, recent diffusion-based methods that synthesize image-mask pairs often ignore distribution…

Flow models are effective at progressively generating realistic images, but they generally struggle to capture long-range dependencies during the generation process as they compress all the information from previous time steps into a single…

Strong semantic representations improve the convergence and generation quality of diffusion and flow models. Existing approaches largely rely on external models, which require separate training, operate on misaligned objectives, and exhibit…

One of the key phenomena in the adaptive immune response to infection and immunization is affinity maturation, during which antibody genes are mutated and selected, typically resulting in a substantial increase in binding affinity to the…

Age progression and regression aim to synthesize photorealistic appearance of a given face image with aging and rejuvenation effects, respectively. Existing generative adversarial networks (GANs) based methods suffer from the following…

AlphaFold2 (AF2) has transformed protein structure prediction by harnessing co-evolutionary constraints embedded in multiple sequence alignments (MSAs). MSAs not only encode static structural information, but also hold critical details…

Flow matching has emerged as a powerful generative framework, with recent few-step methods achieving remarkable inference acceleration. However, we identify a critical yet overlooked limitation: these models suffer from severe diversity…

Deep generative models provide state-of-the-art performance across a wide array of applications, with recent studies showing increasing applicability for science and engineering. Despite a growing corpus of literature focused on the…

Flow matching in the continuous simplex has emerged as a promising strategy for DNA sequence design, but struggles to scale to higher simplex dimensions required for peptide and protein generation. We introduce Gumbel-Softmax Flow and Score…

When our immune system encounters foreign antigens (i.e., from pathogens), the B cells that produce our antibodies undergo a cyclic process of proliferation, mutation, and selection, improving their ability to bind to the specific antigen.…

The design of protein sequences with desired functionalities is a fundamental task in protein engineering. Deep generative methods, such as autoregressive models and diffusion models, have greatly accelerated the discovery of novel protein…

Accurate prediction of antibody-binding sites (epitopes) on antigens is crucial for vaccine design, immunodiagnostics, therapeutic antibody development, antibody engineering, research into autoimmune and allergic diseases, and advancing our…

Flow matching models have emerged as a powerful method for generative modeling on domains like images or videos, and even on irregular or unstructured data like 3D point clouds or even protein structures. These models are commonly trained…

In recent decades, antibodies have emerged as indispensable therapeutics for combating diseases, particularly viral infections. However, their development has been hindered by limited structural information and labor-intensive engineering…

We propose continuous adversarial flow models, a type of continuous-time flow model trained with an adversarial objective. Unlike flow matching, which uses a fixed mean-squared-error criterion, our approach introduces a learned…

Designing ligand-binding proteins, such as enzymes and biosensors, is essential in bioengineering and protein biology. One critical step in this process involves designing protein pockets, the protein interface binding with the ligand.…

Designing novel proteins that bind to small molecules is a long-standing challenge in computational biology, with applications in developing catalysts, biosensors, and more. Current computational methods rely on the assumption that the…

Understanding the relationship between antibody sequence, structure and function is essential for the design of antibody-based therapeutics and research tools. Recently, machine learning (ML) models mostly based on the application of large…