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

Understanding the kinetics of drug-protein interactions is paramount for drug design, yet the field lacks large-scale, dynamic data to move beyond static structural analysis. Here, we present DD-03B, a massively scalable database providing…

Diffusion Transformers (DiTs) have demonstrated strong performance in generative modeling, particularly in image synthesis, making them a compelling choice for molecular conformer generation. However, applying DiTs to molecules introduces…

Although diffusion models with strong visual priors have emerged as powerful dense prediction backbones, they overlook a core limitation: the stochastic noise at the core of diffusion sampling is inherently misaligned with dense prediction…

Diffusion Transformers rely on static patchify tokenization, assigning the same token budget to smooth backgrounds, detailed object regions, noisy early timesteps, and late-stage refinements. We introduce the Dynamic Chunking Diffusion…

Ligand molecule conformation generation is a critical challenge in drug discovery. Deep learning models have been developed to tackle this problem, particularly through the use of generative models in recent years. However, these models…

This chapter shows how toroidal diffusions are convenient methodological tools for modelling protein evolution in a probabilistic framework. The chapter addresses the construction of ergodic diffusions with stationary distributions equal to…

Autoregressive transformers have revolutionized generative models in language processing and shown substantial promise in image and video generation. However, these models face significant challenges when extended to 3D generation tasks due…

Designing molecules that bind to specific target proteins is a fundamental task in drug discovery. Recent models leverage geometric constraints to generate ligand molecules that bind cohesively with specific protein pockets. However, these…

Diffusion models demonstrate remarkable capabilities in capturing complex data distributions and have achieved compelling results in many generative tasks. While they have recently been extended to dense prediction tasks such as depth…

Planning safe and efficient trajectories through signal-free intersections presents significant challenges for autonomous vehicles (AVs), particularly in dynamic, multi-task environments with unpredictable interactions and an increased…

We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are…

Diffusion models have recently become the de-facto approach for generative modeling in the 2D domain. However, extending diffusion models to 3D is challenging due to the difficulties in acquiring 3D ground truth data for training. On the…

This work presents RNAdiffusion, a latent diffusion model for generating and optimizing discrete RNA sequences of variable lengths. RNA is a key intermediary between DNA and protein, exhibiting high sequence diversity and complex…

Much scientific enquiry across disciplines is founded upon a mechanistic treatment of dynamic systems that ties form to function. A highly visible instance of this is in molecular biology, where an important goal is to determine…

Biologists frequently desire protein inhibitors for a variety of reasons, including use as research tools for understanding biological processes and application to societal problems in agriculture, healthcare, etc. Immunotherapy, for…

Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying…

Diffusion Transformers (DiTs) have achieved state-of-the-art (SOTA) image generation quality but suffer from high latency and memory inefficiency, making them difficult to deploy on resource-constrained devices. One major efficiency…

Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites,…

Molecular Dynamics (MD) simulations provide a fundamental tool for characterizing molecular behavior at full atomic resolution, but their applicability is severely constrained by the computational cost. To address this, a surge of deep…

There are a number of clinically relevant tasks in digital breast tomosynthesis (DBT) involving the detection and visual assessment of fiber-like structures such as Cooper's ligaments, blood vessels, and spiculated lesions. Such structures…