相关论文: ActivityDiff: A diffusion model with Positive and …

The recent wave of large-scale text-to-image diffusion models has dramatically increased our text-based image generation abilities. These models can generate realistic images for a staggering variety of prompts and exhibit impressive…

In-context learning allows large models to adapt to new tasks from a few demonstrations, but it has shown limited success in molecular design. Existing databases such as ChEMBL contain molecular properties spanning millions of biological…

Diffusion Probabilistic Models have recently shown remarkable performance in generative image modeling, attracting significant attention in the computer vision community. However, while a substantial amount of diffusion-based research has…

Diffusion-based planning has shown promising results in long-horizon, sparse-reward tasks by training trajectory diffusion models and conditioning the sampled trajectories using auxiliary guidance functions. However, due to their nature as…

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited…

This paper introduces DrDiff, a novel framework for long-text generation that overcomes the efficiency-quality trade-off through three core technologies. First, we design a dynamic expert scheduling mechanism that intelligently allocates…

Inverse protein folding generates valid amino acid sequences that can fold into a desired protein structure, with recent deep-learning advances showing strong potential and competitive performance. However, challenges remain, such as…

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…

Out-of-distribution (OOD) detection is a critical task in machine learning that seeks to identify abnormal samples. Traditionally, unsupervised methods utilize a deep generative model for OOD detection. However, such approaches require a…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Generative AI has the potential to revolutionize drug discovery. Yet, despite recent advances in deep learning, existing models cannot generate molecules that satisfy all desired physicochemical properties. Herein, we describe IDOLpro, a…

ControlNet offers a powerful way to guide diffusion-based generative models, yet most implementations rely on ad-hoc heuristics to choose which network blocks to control-an approach that varies unpredictably with different tasks. To address…

The diffusion-based text-to-image model harbors immense potential in transferring reference style. However, current encoder-based approaches significantly impair the text controllability of text-to-image models while transferring styles. In…

Generative models can be categorized into two types: explicit generative models that define explicit density forms and allow exact likelihood inference, such as score-based diffusion models (SDMs) and normalizing flows; implicit generative…

Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in proposing novel molecules from scratch (de-novo design),…

We present KinetiDiff, a structure-based framework for de novo kinase inhibitor design that integrates a Geometry-Complete Diffusion Model with real-time AutoDock Vina gradient guidance. By injecting physics-based docking gradients into the…

Classifier-Free Guidance (CFG) is a widely used mechanism for controlling diffusion-based generative models, yet its guidance scale is typically treated as a fixed hyperparameter throughout generation. This static design yields a suboptimal…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

We present Diffuse-CLoC, a guided diffusion framework for physics-based look-ahead control that enables intuitive, steerable, and physically realistic motion generation. While existing kinematics motion generation with diffusion models…

3D human motion generation is crucial for creative industry. Recent advances rely on generative models with domain knowledge for text-driven motion generation, leading to substantial progress in capturing common motions. However, the…