相关论文: GDiffRetro: Retrosynthesis Prediction with Dual Gr…

The rapid advancement of generative image models has transformed digital media to the point where AI generated images can no longer be reliably distinguished from authentic photographs by human observers or many conventional detection…

The rapid progress of Deepfake technology has made face swapping highly realistic, raising concerns about the malicious use of fabricated facial content. Existing methods often struggle to generalize to unseen domains due to the diverse…

Retrosynthesis reaction prediction aims to infer plausible reactant molecules for a given product and is a important problem in computer-aided organic synthesis. Despite recent progress, many existing models still fall short of the accuracy…

The proposed method, Discriminator Guidance, aims to improve sample generation of pre-trained diffusion models. The approach introduces a discriminator that gives explicit supervision to a denoising sample path whether it is realistic or…

The advance of Generative Adversarial Networks (GANs) enables realistic face image synthesis. However, synthesizing face images that preserve facial identity as well as have high diversity within each identity remains challenging. To…

Retrieving gene functional networks from knowledge databases presents a challenge due to the mismatch between disease networks and subtype-specific variations. Current solutions, including statistical and deep learning methods, often fail…

Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…

Template based single step retrosynthesis predicts reactants by selecting and applying an explicit reaction template, making each prediction traceable to a chemical transformation rule. This is useful for synthesis planning, but template…

In the recent years, there has been a significant improvement in the quality of samples produced by (deep) generative models such as variational auto-encoders and generative adversarial networks. However, the representation capabilities of…

We present InterHandGen, a novel framework that learns the generative prior of two-hand interaction. Sampling from our model yields plausible and diverse two-hand shapes in close interaction with or without an object. Our prior can be…

Diffusion models have emerged as the new state-of-the-art generative model with high quality samples, with intriguing properties such as mode coverage and high flexibility. They have also been shown to be effective inverse problem solvers,…

Diffusion language models enable parallel token generation through block-wise decoding, but their irreversible commitments can lead to stagnation, where the reverse diffusion process fails to make further progress under a suboptimal…

We propose in this paper an analytically new construct of a diffusion model whose drift and diffusion parameters yield an exponentially time-decaying Signal to Noise Ratio in the forward process. In reverse, the construct cleverly carries…

Retrosynthesis analysis is a critical task in organic chemistry central to many important industries. Previously, various machine learning approaches have achieved promising results on this task by representing output molecules as strings…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

A robust face recognition model must be trained using datasets that include a large number of subjects and numerous samples per subject under varying conditions (such as pose, expression, age, noise, and occlusion). Due to ethical and…

Current subject-driven image generation methods encounter significant challenges in person-centric image generation. The reason is that they learn the semantic scene and person generation by fine-tuning a common pre-trained diffusion, which…

Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability. We introduce a series of transformer-based models,…

Phase retrieval, or the process of recovering phase information in reciprocal space to reconstruct images from measured intensity alone, is the underlying basis to a variety of imaging applications including coherent diffraction imaging…

Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one…