Related papers: Exploring Chemical Space with Score-based Out-of-d…

Harnessing the power of diffusion models to synthesize auxiliary training data based on latent space features has proven effective in enhancing out-of-distribution (OOD) detection performance. However, extracting effective features outside…

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions,…

Can we train a 3D molecule generator using data from dense regions to generate samples in sparse regions? This challenge can be framed as an out-of-distribution (OOD) generation problem. While prior research on OOD generation predominantly…

Recent advancements have explored text-to-image diffusion models for synthesizing out-of-distribution (OOD) samples, substantially enhancing the performance of OOD detection. However, existing approaches typically rely on perturbing…

Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Generating graph-structured data requires learning the underlying distribution of graphs. Yet, this is a challenging problem, and the previous graph generative methods either fail to capture the permutation-invariance property of graphs or…

Out-of-distribution (OOD) detection is essential to prevent anomalous inputs from causing a model to fail during deployment. While improved OOD detection methods have emerged, they often rely on the final layer outputs and require a full…

The open-world test dataset is often mixed with out-of-distribution (OOD) samples, where the deployed models will struggle to make accurate predictions. Traditional detection methods need to trade off OOD detection and in-distribution (ID)…

Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and,…

We present a new methodology for detecting out-of-distribution (OOD) images by utilizing norms of the score estimates at multiple noise scales. A score is defined to be the gradient of the log density with respect to the input data. Our…

Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocols fail to obstruct microscopic semantic overlap,…

Out-of-distribution (OOD) detection is crucial for ensuring the reliability of deep learning models in real-world applications. Existing methods typically focus on feature representations or output-space analysis, often assuming a…

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…

Distribution shifts between training and testing datasets significantly impair the model performance on graph learning. A commonly-taken causal view in graph invariant learning suggests that stable predictive features of graphs are causally…

Out-of-distribution (OOD) learning deals with scenarios in which training and test data follow different distributions. Although general OOD problems have been intensively studied in machine learning, graph OOD is only an emerging area of…

Out-of-distribution (OOD) detection is essential for reliable deployment of machine learning systems in vision, robotics, reinforcement learning, and beyond. We introduce Score-Curvature Out-of-distribution Proximity Evaluator for Diffusion…

Obtaining accurate and valid information for drug molecules is a crucial and challenging task. However, chemical knowledge and information have been accumulated over the past 100 years from various regions, laboratories, and experimental…

Diffusion models have emerged as a dominant framework for generative modeling, but their mathematical foundations are often presented separately through diffusion probabilistic models, score-based modeling, stochastic differential…

Detecting out-of-distribution (OOD) inputs is pivotal for deploying safe vision systems in open-world environments. We revisit diffusion models, not as generators, but as universal perceptual templates for OOD detection. This research…

Out-of-distribution (OOD) detection aims to detect "unknown" data whose labels have not been seen during the in-distribution (ID) training process. Recent progress in representation learning gives rise to distance-based OOD detection that…