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

Retrosynthesis, of which the goal is to find a set of reactants for synthesizing a target product, is an emerging research area of deep learning. While the existing approaches have shown promising results, they currently lack the ability to…

Recent advances in generative models have inspired the field of recommender systems to explore generative approaches, but most existing research focuses on sequence generation, a paradigm ill-suited for click-through rate (CTR) prediction.…

Talking head generation is a significant research topic that still faces numerous challenges. Previous works often adopt generative adversarial networks or regression models, which are plagued by generation quality and average facial shape…

The increased demand for 3D data in AR/VR, robotics and gaming applications, gave rise to powerful generative pipelines capable of synthesizing high-quality 3D objects. Most of these models rely on the Score Distillation Sampling (SDS)…

Establishing reliable correspondences is crucial for all registration tasks, including 2D image registration, 3D point cloud registration, and 2D-3D image-to-point cloud registration. However, these tasks are often complicated by challenges…

Diffusion models are powerful generative models that achieve state-of-the-art performance in image synthesis. However, training them demands substantial amounts of data and computational resources. Continual learning would allow for…

Face restoration under complex degradations still remains an ill-posed inverse problem due to severe information loss. Although diffusion models benefit from strong generative priors, most methods still condition only on low-quality inputs,…

Face recognition systems have significantly advanced in recent years, driven by the availability of large-scale datasets. However, several issues have recently came up, including privacy concerns that have led to the discontinuation of…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

Unlike discriminative approaches in autonomous driving that predict a fixed set of candidate trajectories of the ego vehicle, generative methods, such as diffusion models, learn the underlying distribution of future motion, enabling more…

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…

Recent advancements in controllable text-to-image (T2I) diffusion models, such as Ctrl-X and FreeControl, have demonstrated robust spatial and appearance control without requiring auxiliary module training. However, these models often…

This paper presents a novel approach for denoising Electron Backscatter Diffraction (EBSD) patterns using diffusion models. We propose a two-stage training process with a UNet-based architecture, incorporating an auxiliary regression head…

Retrosynthesis involves determining a sequence of reactions to synthesize complex molecules from simpler precursors. As this poses a challenge in organic chemistry, machine learning has offered solutions, particularly for predicting…

Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods have achieved promising results. In this work, we introduce…

The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of TS…

In recent advances of deep generative models, face reenactment -manipulating and controlling human face, including their head movement-has drawn much attention for its wide range of applicability. Despite its strong expressiveness, it is…

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow…

Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction product by sequentially forming its subparts or intermediate…

We describe a fully data driven model that learns to perform a retrosynthetic reaction prediction task, which is treated as a sequence-to-sequence mapping problem. The end-to-end trained model has an encoder-decoder architecture that…