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

Class-incremental learning (CIL) has emerged as a means to learn new classes incrementally without catastrophic forgetting of previous classes. Recently, CIL has undergone a paradigm shift towards dynamic architectures due to their superior…

Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for strongly correlated systems. Here we test KSR for weak…

Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…

Training neural networks with many processors can reduce time-to-solution; however, it is challenging to maintain convergence and efficiency at large scales. The Kronecker-factored Approximate Curvature (K-FAC) was recently proposed as an…

In this work, we propose Salient Sparse Federated Learning (SSFL), a streamlined approach for sparse federated learning with efficient communication. SSFL identifies a sparse subnetwork prior to training, leveraging parameter saliency…

Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number…

We present a comprehensive convergence analysis for Self-Consistent Field (SCF) iteration to solve a class of nonlinear eigenvalue problems with eigenvector-dependency (NEPv). Using a tangent-angle matrix as an intermediate measure for…

A key goal of modern materials science is accelerating the pace of materials discovery. Self-driving labs, or systems that select experiments using machine learning and then execute them using automation, are designed to fulfil this promise…

We present safe active incremental feature selection~(SAIF) to scale up the computation of LASSO solutions. SAIF does not require a solution from a heavier penalty parameter as in sequential screening or updating the full model for each…

Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the many-body Schr\"odinger equation. However, the cost of these…

We study over-the-air model aggregation in federated edge learning (FEEL) systems, where channel state information at the transmitters (CSIT) is assumed to be unavailable. We leverage the reconfigurable intelligent surface (RIS) technology…

The hierarchical architecture of Open Radio Access Network (O-RAN) has enabled a new Federated Learning (FL) paradigm that trains models using data from non- and near-real-time (near-RT) Radio Intelligent Controllers (RICs). However, the…

Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…

Adversarial Imitation Learning (AIL) methods, while effective in settings with limited expert demonstrations, are often considered unstable. These approaches typically decompose into two components: Density Ratio (DR) estimation…

Accurate and computationally light algorithms for estimating the State of Charge (SoC) of a battery's cells are crucial for effective battery management on embedded systems. In this letter, we propose an Adaptive Extended Kalman Filter…

Simultaneous translation (ST) starts translations synchronously while reading source sentences, and is used in many online scenarios. The previous wait-k policy is concise and achieved good results in ST. However, wait-k policy faces two…

The Kohn-Sham (KS) density matrix is one of the most essential properties in KS density functional theory (DFT), from which many other physical properties of interest can be derived. In this work, we present a parameterized representation…

Although robotic imitation learning (RIL) is promising for embodied intelligent robots, existing RIL approaches rely on computationally intensive multi-model trajectory predictions, resulting in slow execution and limited real-time…