Related papers: Distributional Priors Guided Diffusion for Generat…

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods leverage structural data of drugs in complex with their protein…

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…

The task of predicting human motion is complicated by the natural heterogeneity and compositionality of actions, necessitating robustness to distributional shifts as far as out-of-distribution (OoD). Here we formulate a new OoD benchmark…

Neural networks often make predictions relying on the spurious correlations from the datasets rather than the intrinsic properties of the task of interest, facing sharp degradation on out-of-distribution (OOD) test data. Existing de-bias…

The distributionally robust optimization (DRO)-based graph neural network methods improve recommendation systems' out-of-distribution (OOD) generalization by optimizing the model's worst-case performance. However, these studies fail to…

Diffusion models have emerged as the best approach for generative modeling of 2D images. Part of their success is due to the possibility of training them on millions if not billions of images with a stable learning objective. However,…

One of the challenges for neural networks in real-life applications is the overconfident errors these models make when the data is not from the original training distribution. Addressing this issue is known as Out-of-Distribution (OOD)…

We propose a novel diffusion-based image generation method called the observation-guided diffusion probabilistic model (OGDM), which effectively addresses the tradeoff between quality control and fast sampling. Our approach reestablishes…

Detecting out-of-distribution (OOD) graphs is crucial for ensuring the safety and reliability of Graph Neural Networks. In unsupervised graph-level OOD detection, models are typically trained using only in-distribution (ID) data, resulting…

Graph neural networks have shown remarkable success in exploiting the spatial and temporal patterns on dynamic graphs. However, existing GNNs exhibit poor generalization ability under distribution shifts, which is inevitable in dynamic…

Denoising diffusion models are a powerful type of generative models used to capture complex distributions of real-world signals. However, their applicability is limited to scenarios where training samples are readily available, which is not…

Equivocal 3D lesion segmentation exhibits high inter-observer variability. Conventional deterministic models ignore this aleatoric uncertainty, producing over-confident masks that obscure clinical risks. Conversely, while generative methods…

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…

Spatio-temporal modeling is foundational for smart city applications, yet it is often hindered by data scarcity in many cities and regions. To bridge this gap, we propose a novel generative pre-training framework, GPD, for spatio-temporal…

Denoising diffusion models have shown great promise in human motion synthesis conditioned on natural language descriptions. However, integrating spatial constraints, such as pre-defined motion trajectories and obstacles, remains a challenge…

Generative models, such as GANs and diffusion models, have been used to augment training sets and boost performances in different tasks. We focus on generative models for cell detection instead, i.e., locating and classifying cells in given…

We present a data-driven method for learning to generate animations of 3D garments using a 2D image diffusion model. In contrast to existing methods, typically based on fully connected networks, graph neural networks, or generative…

Deep learning has led to remarkable strides in scene understanding with panoptic segmentation emerging as a key holistic scene interpretation task. However, the performance of panoptic segmentation is severely impacted in the presence of…

Out-of-distribution (OOD) detection is crucial for the reliable deployment of machine learning models in real-world scenarios, enabling the identification of unknown samples or objects. A prominent approach to enhance OOD detection…

Out-of-distribution (OOD) detection is essential to handle the distribution shifts between training and test scenarios. For a new in-distribution (ID) dataset, existing methods require retraining to capture the dataset-specific feature…