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

Generative recommendation (GR) has emerged as a promising paradigm that replaces fragmented, scenario-specific architectures with unified Transformer-based models, exhibiting scaling-law behavior where recommendation quality improves…

The recent breakthrough of AlphaFold3 in modeling complex biomolecular interactions, including those between proteins and ligands, nucleotides, or metal ions, creates new opportunities for protein design. In so-called inverse protein…

Despite the remarkable success of sampling-based generative models such as flow matching, they can still produce samples of inconsistent or degraded quality. To assess sample reliability and generate higher-quality outputs, we propose…

Flow matching (FM) trains a time-dependent vector field that transports samples from a simple prior to a complex data distribution. However, for high-dimensional images, each training sample supervises only a single trajectory and…

The 2024 Nobel Prize in Chemistry was awarded in part for protein structure prediction using AlphaFold2, an artificial intelligence/machine learning (AI/ML) model trained on vast amounts of sequence and 3D structure data. AlphaFold2 and…

Flow Matching has limited ability in achieving one-step generation due to its reliance on learned curved trajectories. Previous studies have attempted to address this limitation by either modifying the coupling distribution to prevent…

Sequential probabilistic inference from streaming observations requires modeling distributions over future trajectories as new observations arrive. Although diffusion and flow-matching models are effective at capturing high-dimensional,…

Diffusion- and flow-based models have emerged as state-of-the-art generative modeling approaches, but they require many sampling steps. Consistency models can distill these models into efficient one-step generators; however, unlike flow-…

Flow matching (FM) learns vector fields by regressing stochastic velocity targets along intermediate distributions $p_t$. We identify a geometric optimization bottleneck in this regression problem: when the covariance $\Sigma_t$ of $p_t$ is…

MeanFlow has recently emerged as a powerful framework for few-step generative modeling trained from scratch, but its success is not yet fully understood. In this work, we show that the MeanFlow objective naturally decomposes into two parts:…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

We consider the problem of antibody sequence design given 3D structural information. Building on previous work, we propose a fine-tuned inverse folding model that is specifically optimised for antibody structures and outperforms generic…

Generative models excel at synthesizing high-fidelity samples from complex data distributions, but they often violate hard constraints arising from physical laws or task specifications. A common remedy is to project intermediate samples…

Reliable medical image classification requires accurate predictions and well-calibrated uncertainty estimates, especially in high-stakes clinical settings. This work presents MedSymmFlow, a generative-discriminative hybrid model built on…

AlphaFold3 introduces a diffusion-based architecture that elevates protein structure prediction to all-atom resolution with improved accuracy. This state-of-the-art performance has established AlphaFold3 as a foundation model for diverse…

We present adversarial flow models, a class of generative models that belongs to both the adversarial and flow families. Our method supports native one-step and multi-step generation and is trained with an adversarial objective. Unlike…

Recently, deep learning has made rapid progress in antibody design, which plays a key role in the advancement of therapeutics. A dominant paradigm is to train a model to jointly generate the antibody sequence and the structure as a…

Antibody therapeutics are among the most successful modern medicines, yet computationally designing antibodies with desirable binding and developability properties remains challenging. While protein language models (pLMs) have emerged as…

This paper presents a novel approach for predicting the relative populations of protein conformations using AlphaFold 2, an AI-powered method that has revolutionized biology by enabling the accurate prediction of protein structures. While…

Flow-based generative models have shown remarkable success in text-to-image generation, yet fine-tuning them with intermediate feedback remains challenging, especially for continuous-time flow matching models. Most existing approaches…