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Deep neural network (DNN)-based policy models, such as vision-language-action (VLA) models, excel at automating complex decision-making from multi-modal inputs. However, scaling these models greatly increases computational overhead,…

Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…

Offline Imitation Learning (IL) methods such as Behavior Cloning are effective at acquiring complex robotic manipulation skills. However, existing IL-trained policies are confined to executing the task at the same speed as shown in…

Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…

This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…

While Flow Matching theoretically guarantees constant-velocity trajectories, we identify a critical breakdown in high-dimensional practice: the Velocity Deficit. We show that the MSE objective systematically underestimates velocity…

In density functional theory, simpler exchange-correlation (XC) approximations such as the local density approximation (LDA) are favored for computational speed but rely on limited information, leading to a trade-off between accuracy and…

Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of…

Efficient single-image super-resolution (SISR) requires balancing reconstruction fidelity, model compactness, and robustness under low-bit deployment, which is especially challenging for x3 SR. We present a deployment-oriented quantized…

Combining gradient compression methods (e.g., CountSketch, quantization) and adaptive optimizers (e.g., Adam, AMSGrad) is a desirable goal in federated learning (FL), with potential benefits on both fewer communication rounds and less…

Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained unclear. Here we demonstrate that these…

Machine learning force fields (MLFFs) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However, a fundamental reliance of these models on fixed-cutoff…

Class-Incremental Learning (CIL) aims to prevent catastrophic forgetting of previously learned classes while sequentially incorporating new ones. The more challenging Few-shot CIL (FSCIL) setting further complicates this by providing only a…

Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density. Inverse Kohn-Sham (KS) density functional…

Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…

We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumulative distribution function (CDF) of the spectral measure…

The computational cost of stiff chemical kinetics remains a dominant bottleneck in reacting-flow simulation, yet hybrid integration strategies are typically driven by hand-tuned heuristics or supervised predictors that make myopic decisions…

Exemplar-Free Class Incremental Learning (EFCIL) aims to learn from a sequence of tasks without having access to previous task data. In this paper, we consider the challenging Cold Start scenario in which insufficient data is available in…

This paper introduces a novel computational approach termed the Reduced Augmentation Implicit Low-rank (RAIL) method by investigating two predominant research directions in low-rank solutions to time-dependent partial differential equations…

Stacking fault energies (SFEs) are vital parameters for understanding the deformation mechanisms in metals and alloys, with prior knowledge of SFEs from ab initio calculations being crucial for alloy design. Machine learning (ML) algorithms…