Related papers: Faster Molecular Dynamics with Neural Network Pote…

Learning diffusion bridge models is easy; making them fast and practical is an art. Diffusion bridge models (DBMs) are a promising extension of diffusion models for applications in image-to-image translation. However, like many modern…

We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation, occur over time scales that are inaccessible in standard…

This paper introduces a novel dynamic knowledge distillation framework, Gompertz-CNN, which integrates the Gompertz growth model into the training process to address the limitations of traditional knowledge distillation. Conventional…

Understanding transition pathways between two meta-stable states of a molecular system is crucial to advance drug discovery and material design. However, unbiased molecular dynamics (MD) simulations are computationally infeasible because of…

Denoising Diffusion Probabilistic Models (DDPMs) have achieved impressive performance on various generation tasks. By modeling the reverse process of gradually diffusing the data distribution into a Gaussian distribution, generating a…

Score distillation sampling~(SDS) has been widely adopted to overcome the absence of unseen views in reconstructing 3D objects from a \textbf{single} image. It leverages pre-trained 2D diffusion models as teacher to guide the reconstruction…

Sparse neural systems are gaining traction for efficient continual learning due to their modularity and low interference. Architectures such as Sparse Distributed Memory Multi-Layer Perceptrons (SDMLP) construct task-specific subnetworks…

With the rapid scaling of neural networks, data storage and communication demands have intensified. Dataset distillation has emerged as a promising solution, condensing information from extensive datasets into a compact set of synthetic…

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…

Deep neural network architectures have attained remarkable improvements in scene understanding tasks. Utilizing an efficient model is one of the most important constraints for limited-resource devices. Recently, several compression methods…

Diffusion Probabilistic Models (DPMs) have achieved great success in image generation but suffer from high inference latency due to their iterative denoising nature. Motivated by the evolving feature dynamics across the denoising…

Adversarial attacks significantly threaten the robustness of deep neural networks (DNNs). Despite the multiple defensive methods employed, they are nevertheless vulnerable to poison attacks, where attackers meddle with the initial training…

We propose an efficient way to output better calibrated uncertainty scores from neural networks. The Distilled Dropout Network (DDN) makes standard (non-Bayesian) neural networks more introspective by adding a new training loss which…

Diffusion models achieve high-quality sample generation at the cost of a lengthy multistep inference procedure. To overcome this, diffusion distillation techniques produce student generators capable of matching or surpassing the teacher in…

Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…

We report new statistical time-series analysis tools providing significant improvements in the rapid, precision extraction of discrete state dynamics from large databases of experimental observations of molecular machines. By building…

We present an inference scheme of long timescale, non-exponential kinetics from Molecular Dynamics simulations accelerated by stochastic resetting. Standard simulations provide valuable insight into chemical processes but are limited to…

Diffusion distillation has emerged as a promising strategy for accelerating text-to-image (T2I) diffusion models by distilling a pretrained score network into a one- or few-step generator. While existing methods have made notable progress,…

We present a new method, called SISYPHUS (Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States), for extending accessible time-scales in atomistic simulations. The method proceeds by separating phase space into…

Modern deep learning models are often trained in parallel over a collection of distributed machines to reduce training time. In such settings, communication of model updates among machines becomes a significant performance bottleneck and…