相关论文: Transferable SCF-Acceleration through Solver-Align…

Aligning diffusion models with human preferences remains challenging, particularly when reward models are unavailable or impractical to obtain, and collecting large-scale preference datasets is prohibitively expensive. \textit{This raises a…

Class-Incremental Learning (CIL) requires models to learn new classes without forgetting old ones. A common method is to freeze a pre-trained model and train a new, lightweight adapter for each task. While this prevents forgetting, it…

This paper investigates the model aggregation process in an over-the-air federated learning (AirFL) system, where an intelligent reflecting surface (IRS) is deployed to assist the transmission from users to the base station (BS). With the…

In-context imitation learning allows robots to acquire skills from demonstrations, yet one-shot trajectory generation remains fragile under environmental variation. We propose SAIL, a framework that reframes robot imitation as an iterative…

In robotic manipulation, acquiring samples is extremely expensive because it often requires interacting with the real world. Traditional image-level data augmentation has shown the potential to improve sample efficiency in various machine…

Recently, there have been numerous attempts to enhance the sample efficiency of off-policy reinforcement learning (RL) agents when interacting with the environment, including architecture improvements and new algorithms. Despite these…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

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…

We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

Double-machine-learning pipelines for the Average Dose-Response Function rely on kernel-weighted local-linear smoothers, which inherit unbounded functional influence: a single outlier within a kernel window biases the curve across the…

Demonstrations are commonly used to speed up the learning process of Deep Reinforcement Learning algorithms. To cope with the difficulty of accessing multiple demonstrations, some algorithms have been developed to learn from a single…

We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…

Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…

Several studies have shown the ability of natural gradient descent to minimize the objective function more efficiently than ordinary gradient descent based methods. However, the bottleneck of this approach for training deep neural networks…

Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven…

Multi-agent reinforcement learning (MARL), despite its popularity and empirical success, suffers from the curse of dimensionality. This paper builds the mathematical framework to approximate cooperative MARL by a mean-field control (MFC)…

Federated learning (FL) has been proposed to enable distributed learning on Artificial Intelligence Internet of Things (AIoT) devices with guarantees of high-level data privacy. Since random initial models in FL can easily result in…

To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…

Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…