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

Machine learning models of materials$^{1-5}$ accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated results at one hundred thousandths of the cost of DFT$^{6}$. To…

Continually learning new classes from fresh data without forgetting previous knowledge of old classes is a very challenging research problem. Moreover, it is imperative that such learning must respect certain memory and computational…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…

The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…

To alleviate the substantial cost of manually crafting user interface (UI) test cases, UI test migration aims to automatically generate test cases for a target mobile application (app) by adapting those from a source app that shares similar…

Training with huge datasets and a large number of participating devices leads to bottlenecks in federated learning (FL). Furthermore, the challenges of heterogeneity between multiple FL clients affect the overall performance of the system.…

In 6G mobile communication systems, various AI-based network functions and applications have been standardized. Federated learning (FL) is adopted as the core learning architecture for 6G systems to avoid privacy leakage from mobile user…

Imitation learning (IL) is a framework that learns to imitate expert behavior from demonstrations. Recently, IL shows promising results on high dimensional and control tasks. However, IL typically suffers from sample inefficiency in terms…

Class-incremental learning (CIL) seeks to enable a model to sequentially learn new classes while retaining knowledge of previously learned ones. Balancing flexibility and stability remains a significant challenge, particularly when the task…

Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…

Few-shot class-incremental learning (FSCIL) aims to design machine learning algorithms that can continually learn new concepts from a few data points, without forgetting knowledge of old classes. The difficulty lies in that limited data…

Solving symmetric positive definite linear problems is a fundamental computational task in machine learning. The exact solution, famously, is cubicly expensive in the size of the matrix. To alleviate this problem, several linear-time…

K-FAC (arXiv:1503.05671, arXiv:1602.01407) is a tractable implementation of Natural Gradient (NG) for Deep Learning (DL), whose bottleneck is computing the inverses of the so-called ``Kronecker-Factors'' (K-factors). RS-KFAC…

Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical…

Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…

Self-supervised representation learning (SSL) methods provide an effective label-free initial condition for fine-tuning downstream tasks. However, in numerous realistic scenarios, the downstream task might be biased with respect to the…

Supervised Fine-Tuning (SFT) is the standard paradigm for domain adaptation, yet it frequently incurs the cost of catastrophic forgetting. In sharp contrast, on-policy Reinforcement Learning (RL) effectively preserves general capabilities.…

Collaborative Filtering (CF) is a widely used technique which allows to leverage past users' preferences data to identify behavioural patterns and exploit them to predict custom recommendations. In this work, we illustrate our review of…

Although Large language Model (LLM)-powered information extraction (IE) systems have shown impressive capabilities, current fine-tuning paradigms face two major limitations: high training costs and difficulties in aligning with LLM…

Continual learning (CL) aims to train models that can learn a sequence of tasks without forgetting previously acquired knowledge. A core challenge in CL is balancing stability -- preserving performance on old tasks -- and plasticity --…