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Molecular dynamics simulations have emerged as a fundamental instrument for studying biomolecules. At the same time, it is desirable to perform simulations of a collection of particles under various conditions in which the molecules can…

Machine Learning · Computer Science 2023-10-11 Jingbang Chen , Yian Wang , Xingwei Qu , Shuangjia Zheng , Yaodong Yang , Hao Dong , Jie Fu

Despite achieving state-of-the-art results in nearly all Natural Language Processing applications, fine-tuning Transformer-based language models still requires a significant amount of labeled data to work. A well known technique to reduce…

Machine Learning · Computer Science 2025-03-13 Julius Gonsior , Christian Falkenberg , Silvio Magino , Anja Reusch , Maik Thiele , Wolfgang Lehner

We consider the problem of detecting gradual changes in the sequence of mean functions from a not necessarily stationary functional time series. Our approach is based on the maximum deviation (calculated over a given time interval) between…

Statistics Theory · Mathematics 2025-01-13 Patrick Bastian , Holger Dette

The effectiveness of large language models (LLMs) is not only measured by their ability to generate accurate outputs but also by their calibration-how well their confidence scores reflect the probability of their outputs being correct.…

Machine Learning · Computer Science 2024-10-01 Johnathan Xie , Annie S. Chen , Yoonho Lee , Eric Mitchell , Chelsea Finn

X-ray diffraction is ideal for probing sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and…

Materials Science · Physics 2025-01-10 Rachel E. Lim , Shun-Li Shang , Chihpin Chuang , Thien Q. Phan , Zi-Kui Liu , Darren C. Pagan

Thermal management in the hyper-scale cloud data centers is a critical problem. Increased host temperature creates hotspots which significantly increases cooling cost and affects reliability. Accurate prediction of host temperature is…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-12-17 Shashikant Ilager , Kotagiri Ramamohanarao , Rajkumar Buyya

Traditional methods for determining critical parameters are often influenced by human factors. This research introduces a physics-inspired adaptive reinforcement learning framework that enables agents to autonomously interact with physical…

Statistical Mechanics · Physics 2026-01-12 Hai Man , Chaobo Wang , Jia-Rui Li , Yuping Tian , Shu-Gang Chen

A data-driven model for predicting the surface temperature using neural networks was proposed to alleviate the computational burden of numerical weather prediction (NWP). Our model, named TPTNet uses only 2m temperature measured at the…

Machine Learning · Computer Science 2023-12-27 Jun Park , Changhoon Lee

Quantifying the effects of finite temperature and density (FTD) on particle properties is essential for understanding phenomena within and beyond the Standard Model. In this work, we present a simplified framework for calculating particle…

High Energy Physics - Phenomenology · Physics 2025-07-22 Nirmalya Brahma , Saniya Heeba , Hugo Schérer , Katelin Schutz

Meta-learning has demonstrated promising results in few-shot classification (FSC) by learning to solve new problems using prior knowledge. Bayesian methods are effective at characterizing uncertainty in FSC, which is crucial in high-risk…

Machine Learning · Computer Science 2024-10-14 Tianjun Ke , Haoqun Cao , Zenan Ling , Feng Zhou

Predicting the Curie temperature ($T_\mathrm{C}$) of magnetic materials is crucial for advancing applications in data storage, spintronics, and sensors. We present a machine learning (ML) framework to predict $T_{\mathrm{C}}$ using a…

Materials Science · Physics 2025-09-23 Akram Abedi Orang , Mojtaba Alaei , Artem R. Oganov

Parallel tempering Monte Carlo has proven to be an efficient method in optimization and sampling applications. Having an optimized temperature set enhances the efficiency of the algorithm through more-frequent replica visits to the…

Computational Physics · Physics 2019-11-11 Ignacio Rozada , Maliheh Aramon , Jonathan Machta , Helmut G. Katzgraber

Machine learning models improve the speed and quality of physical models. However, they require a large amount of data, which is often difficult and costly to acquire. Predicting thermal comfort, for example, requires a controlled…

Machine Learning · Computer Science 2023-09-06 Romain Barbedienne , Sara Yasmine Ouerk , Mouadh Yagoubi , Hassan Bouia , Aurelie Kaemmerlen , Benoit Charrier

The impact of softmax on the value function itself in reinforcement learning (RL) is often viewed as problematic because it leads to sub-optimal value (or Q) functions and interferes with the contraction properties of the Bellman operator.…

Machine Learning · Computer Science 2019-05-21 Zhao Song , Ronald E. Parr , Lawrence Carin

Gardner's analysis of the optimal storage capacity of neural networks is extended to study finite-temperature effects. The typical volume of the space of interactions is calculated for strongly-diluted networks as a function of the storage…

Condensed Matter · Physics 2007-05-23 G. M. Shimi , D. Kim , M. Y. Choi

Recent work has highlighted the complex influence training hyperparameters, e.g., the number of training epochs, can have on the prunability of machine learning models. Perhaps surprisingly, a systematic approach to predict precisely how…

Machine Learning · Statistics 2024-03-04 Yefan Zhou , Yaoqing Yang , Arin Chang , Michael W. Mahoney

Calibration is central to reliable semantic uncertainty quantification, yet prior work has largely focused on discrimination, neglecting calibration. As calibration and discrimination capture distinct aspects of uncertainty, focusing on…

Machine Learning · Computer Science 2026-04-09 Tom A. Lamb , Desi R. Ivanova , Philip H. S. Torr , Tim G. J. Rudner

The computational cost of training with softmax cross entropy loss grows linearly with the number of classes. For the settings where a large number of classes are involved, a common method to speed up training is to sample a subset of…

Machine Learning · Computer Science 2020-01-01 Ankit Singh Rawat , Jiecao Chen , Felix Yu , Ananda Theertha Suresh , Sanjiv Kumar

Typically, Softmax is used in the final layer of a neural network to get a probability distribution for output classes. But the main problem with Softmax is that it is computationally expensive for large scale data sets with large number of…

Machine Learning · Computer Science 2018-12-17 Abdul Arfat Mohammed , Venkatesh Umaashankar

This paper suggests using the configurational temperature $\Tc$ for quantifying how far an active-matter system is from thermal equilibrium. We measure this ``distance'' by the ratio of the systemic temperature $\Ts$ to $\Tc$, where $\Ts$…

Soft Condensed Matter · Physics 2023-02-20 Shibu Saw , Lorenzo Costigliola , Jeppe C. Dyre
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