相关论文: TD3B: Transition-Directed Discrete Diffusion for A…

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.…

Diffusion-based motion planners are becoming popular due to their well-established performance improvements, stemming from sample diversity and the ease of incorporating new constraints directly during inference. However, a primary…

Virtual screening plays a pivotal role in early drug discovery, traditionally dominated by physics-based methods. While these approaches offer detailed insights, they are often hindered by high computational costs, limited sampling, and…

Deep neural networks trained with Empirical Risk Minimization (ERM) perform well when both training and test data come from the same domain, but they often fail to generalize to out-of-distribution samples. In image classification, these…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

Designing RNA molecules that interact with specific proteins is a critical challenge in experimental and computational biology. Existing computational approaches require a substantial amount of previously known interacting RNA sequences for…

Proteins power a vast array of functional processes in living cells. The capability to create new proteins with designed structures and functions would thus enable the engineering of cellular behavior and development of protein-based…

Peptide design plays a pivotal role in therapeutics, allowing brand new possibility to leverage target binding sites that are previously undruggable. Most existing methods are either inefficient or only concerned with the target-agnostic…

Diffusion models have shown exceptional performance in visual generation tasks. Recently, these models have shifted from traditional U-Shaped CNN-Attention hybrid structures to fully transformer-based isotropic architectures. While these…

Diffusion planners have shown promise in handling long-horizon and sparse-reward tasks due to the non-autoregressive plan generation. However, their inherent stochastic risk of generating infeasible trajectories presents significant…

Recent Diffusion Transformers (e.g., DiT) have demonstrated their powerful effectiveness in generating high-quality 2D images. However, it is still being determined whether the Transformer architecture performs equally well in 3D shape…

Therapeutic antibodies require not only high-affinity target engagement, but also favorable manufacturability, stability, and safety profiles for clinical effectiveness. These properties are collectively called `developability'. To enable a…

Antibodies are canonically Y-shaped multimeric proteins capable of highly specific molecular recognition. The CDRH3 region located at the tip of variable chains of an antibody dominates antigen-binding specificity. Therefore, it is a…

Structural topology optimization, which aims to find the optimal physical structure that maximizes mechanical performance, is vital in engineering design applications in aerospace, mechanical, and civil engineering. Generative adversarial…

Transfer learning of diffusion models to smaller target domains is challenging, as naively fine-tuning the model often results in poor generalization. Test-time guidance methods help mitigate this by offering controllable improvements in…

$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…

We introduce Diffusion Active Learning, a novel approach that combines generative diffusion modeling with data-driven sequential experimental design to adaptively acquire data for inverse problems. Although broadly applicable, we focus on…

Accurate protein structures are essential for understanding biological function, yet incorporating experimental data into protein generative models remains a major challenge. Most predictors of experimental observables are…

Prior motion generation largely follows two paradigms: continuous diffusion models that excel at kinematic control, and discrete token-based generators that are effective for semantic conditioning. To combine their strengths, we propose a…

Designing mechanical linkages to achieve target end-effector trajectories presents a fundamental challenge due to the intricate coupling between continuous node placements, discrete topological configurations, and nonlinear kinematic…