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We present two machine learning methodologies that are capable of predicting diffusion Monte Carlo (DMC) energies with small datasets (~60 DMC calculations in total). The first uses voxel deep neural networks (VDNNs) to predict DMC energy…

Diffusion models have been applied to improve adversarial robustness of image classifiers by purifying the adversarial noises or generating realistic data for adversarial training. However, diffusion-based purification can be evaded by…

We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been…

Kinetic Monte Carlo (KMC) is a powerful method for simulation of diffusion processes in various systems. The accuracy of the method, however, relies on the extent of details used for the parameterization of the model. Migration barriers are…

In the context of continuously rising global air traffic, efficient and safe Conflict Detection and Resolution (CD&R) is paramount for air traffic management. Although Deep Reinforcement Learning (DRL) offers a promising pathway for CD&R…

In our contemporary academic inquiry, we present "Diffusion-C," a foundational methodology to analyze the generative restrictions of Diffusion Models, particularly those akin to GANs, DDPM, and DDIM. By employing input visual data that has…

Convolutional neural networks (CNNs) are becoming more and more important for solving challenging and critical problems in many fields. CNN inference applications have been deployed in safety-critical systems, which may suffer from soft…

Machine learning has significantly advanced the understanding and application of structural materials, with an increasing emphasis on integrating existing data and quantifying uncertainties in predictive modeling. This study presents a…

Robustness to modeling errors and uncertainties remains a central challenge in reinforcement learning (RL). In this work, we address this challenge by leveraging diffusion models to train robust RL policies. Diffusion models have recently…

The rapid advancements in machine learning have made its application to anomalous diffusion analysis both essential and inevitable. This review systematically introduces the integration of machine learning techniques for enhanced analysis…

Diffusion model deployment has been suffering from high energy consumption and inference latency despite its superior performance in visual generation tasks. Dynamic voltage and frequency scaling (DVFS) offers a promising solution to…

Deep neural networks (DNNs) are vulnerable to adversarial perturbation, where an imperceptible perturbation is added to the image that can fool the DNNs. Diffusion-based adversarial purification focuses on using the diffusion model to…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

Predicting atomic-scale crack propagation in aluminum nitride (AlN) is critical for semiconductor reliability but remains prohibitively expensive via molecular dynamics (MD). We develop a diffusion-based generative machine learning model to…

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…

The generative priors of pre-trained latent diffusion models (DMs) have demonstrated great potential to enhance the visual quality of image super-resolution (SR) results. However, the noise sampling process in DMs introduces randomness in…

Machine learning (ML) offers a computationally efficient approach for generating large ensembles of high-resolution climate projections, but deterministic ML methods often smooth fine-scale structures and underestimate extremes. While…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Diffusion adaptation is a powerful strategy for distributed estimation and learning over networks. Motivated by the concept of combining adaptive filters, this work proposes a combination framework that aggregates the operation of multiple…

Reinforcement learning-based recommender systems (RL4RS) have gained attention for their ability to adapt to dynamic user preferences. However, these systems face challenges, particularly in offline settings, where data inefficiency and…