Related papers: Molecular relaxation by reverse diffusion with tim…
Existing diffusion-based purification methods aim to disrupt adversarial perturbations by introducing a certain amount of noise through a forward diffusion process, followed by a reverse process to recover clean examples. However, this…
Environmental noises cause the relaxation of quantum systems and decrease the precision of operations. Apprehending the relaxation mechanism via environmental noises is essential for building quantum technologies. Relaxations can be…
Evaluating the mechanical response of fiber-reinforced composites can be extremely time consuming and expensive. Machine learning (ML) techniques offer a means for faster predictions via models trained on existing input-output pairs and…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Using equilibrium fluctuations to understand the response of a physical system to an externally imposed perturbation is the basis for linear response theory, which is widely used to interpret experiments and shed light on microscopic…
Predicting the exact many-body quantum dynamics of polarons in materials with strong carrier-phonon interactions presents a fundamental challenge, often necessitating one to adopt approximations that sacrifice the ability to predict the…
The quantitative understanding of membranes is still rooted in work performed in the 1970s by Helfrich and others, concerning amphiphilic bilayers. However, most biological membranes contain a wide variety of nonamphiphilic molecules too.…
We formulate a relaxed linear elastic micromorphic continuum model with symmetric Cauchy force-stresses and curvature contribution depending only on the micro-dislocation tensor. Our relaxed model is still able to fully describe rotation of…
By extending the concept of diffusion to the potential energy landscapes (PELs), we introduce the mean-squared energy difference (MSED) as a novel quantity to investigate the intrinsic properties of glass. MSED can provide a clear…
Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attosecond time scale but the slow nuclear rearrangement damps…
Quantum error mitigation (QEM) strategies are essential for improving the precision and reliability of quantum chemistry algorithms on noisy intermediate-scale quantum devices. Reference-state error mitigation (REM) is a cost-effective…
Based on multiple parallel short molecular dynamics simulation trajectories, we designed the reweighted ensemble dynamics (RED) method to more efficiently sample complex (biopolymer) systems, and to explore their hierarchical metastable…
Using a combination of resistance fluctuation (noise) and dielectric spectroscopy we investigate the nature of relaxor-type electronic ferroelectricity in the organic conductor $\kappa$-(BETS)$_2$Mn[N(CN)$_2$]$_3$, a system representative…
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…
We present a novel computational framework for diffusive-reactive systems that satisfies the non-negative constraint and maximum principles on general computational grids. The governing equations for the concentration of reactants and…
Facial expression data is characterized by a significant imbalance, with most collected data showing happy or neutral expressions and fewer instances of fear or disgust. This imbalance poses challenges to facial expression recognition (FER)…
Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they…
Because of the ambiguous and subjective property of the facial expression recognition (FER) task, the label noise is widely existing in the FER dataset. For this problem, in the training phase, current FER methods often directly predict…
We constructed a model that evolved from a non-equilibrium state to an equilibrium state. The model only needs two basic coefficients, including self-similar coefficients and non-equilibrium coefficients. The coefficients of the model can…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…