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Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

Numerical Analysis · Mathematics 2022-09-13 Christoph Ortner , Yangshuai Wang

The rise in internet usage has led to the generation of massive amounts of data, resulting in the adoption of various supervised and semi-supervised machine learning algorithms, which can effectively utilize the colossal amount of data to…

Network binarization emerges as one of the most promising compression approaches offering extraordinary computation and memory savings by minimizing the bit-width. However, recent research has shown that applying existing binarization…

Computer Vision and Pattern Recognition · Computer Science 2023-05-23 Haotong Qin , Mingyuan Zhang , Yifu Ding , Aoyu Li , Zhongang Cai , Ziwei Liu , Fisher Yu , Xianglong Liu

Dynamic Algorithm Configuration (DAC) aims to dynamically control a target algorithm's hyperparameters in order to improve its performance. Several theoretical and empirical results have demonstrated the benefits of dynamically controlling…

Artificial Intelligence · Computer Science 2021-12-07 Theresa Eimer , André Biedenkapp , Maximilian Reimer , Steven Adriaensen , Frank Hutter , Marius Lindauer

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Machine Learning · Computer Science 2021-12-07 Carl Poelking , Felix A. Faber , Bingqing Cheng

In safety-critical applications a probabilistic model is usually required to be calibrated, i.e., to capture the uncertainty of its predictions accurately. In multi-class classification, calibration of the most confident predictions only is…

Machine Learning · Statistics 2022-09-30 David Widmann , Fredrik Lindsten , Dave Zachariah

We address the decision-making capability within an end-to-end planning framework that focuses on motion prediction, decision-making, and trajectory planning. Specifically, we formulate decision-making and trajectory planning as a…

Robotics · Computer Science 2024-12-03 Wenru Liu , Yongkang Song , Chengzhen Meng , Zhiyu Huang , Haochen Liu , Chen Lv , Jun Ma

As machine learning systems become increasingly integrated into high-stakes decision-making processes, ensuring fairness in algorithmic outcomes has become a critical concern. Methods to mitigate bias typically fall into three categories:…

Machine Learning · Computer Science 2025-08-22 Brodie Oldfield , Ziqi Xu , Sevvandi Kandanaarachchi

BCI algorithm development has long been hampered by two major issues: small sample sets and a lack of reproducibility. We offer a solution to both of these problems via a software suite that streamlines both the issues of finding and…

Human-Computer Interaction · Computer Science 2018-09-11 Vinay Jayaram , Alexandre Barachant

Sequentially solving similar optimization problems under strict runtime constraints is essential for many applications, such as robot control, autonomous driving, and portfolio management. The performance of local optimization methods in…

Machine Learning · Computer Science 2025-02-04 Elad Sharony , Heng Yang , Tong Che , Marco Pavone , Shie Mannor , Peter Karkus

Continual learning enables AI systems to acquire new knowledge while retaining previously learned information. While traditional unimodal methods have made progress, the rise of Multimodal Large Language Models (MLLMs) brings new challenges…

Computer Vision and Pattern Recognition · Computer Science 2026-01-01 Haiyang Guo , Fei Zhu , Hongbo Zhao , Fanhu Zeng , Wenzhuo Liu , Shijie Ma , Da-Han Wang , Xu-Yao Zhang

Recent years have seen substantial progress in automated design-to-code generation, with many methods proposed for generating HTML and CSS from webpage screenshots. However, the absence of a standardized evaluation platform makes it…

Software Engineering · Computer Science 2026-05-14 Chinh T. Le , Trevor Ong Yee Siang , Jingyu Xiao , Yuxuan Wan , Yintong Huo

Machine learning pipeline potentially consists of several stages of operations like data preprocessing, feature engineering and machine learning model training. Each operation has a set of hyper-parameters, which can become irrelevant for…

Machine Learning · Computer Science 2021-05-04 Xudong Sun , Jiali Lin , Bernd Bischl

The rapid escalation of applying Machine Learning (ML) in various domains has led to paying more attention to the quality of ML components. There is then a growth of techniques and tools aiming at improving the quality of ML components and…

Software Engineering · Computer Science 2023-01-18 Mohammad Mehdi Morovati , Amin Nikanjam , Foutse Khomh , Zhen Ming , Jiang

Benchmark hacking refers to tuning a machine learning model to score highly on certain evaluation criteria without improving true generalization or faithfully solving the intended problem. We study this phenomenon in a generic machine…

General Economics · Economics 2026-04-27 Xiaoyun Qiu , Yang Yu , Haifeng Xu

This paper presents an efficient Mixed-Integer Nonlinear Programming (MINLP) formulation for systems with discrete control inputs under dwell time constraints. By viewing such systems as a switched system, the problem is decomposed into a…

Optimization and Control · Mathematics 2025-01-10 Ramin Abbasi-Esfeden , Armin Nurkanovic , Moritz Diehl , Panagiotis Patrinos , Jan Swevers

In this paper, we show that high-performing embedding models organize their embedding spaces in a consistent way. We evaluate 25 contemporary embedding models on five MTEB tasks spanning four diverse task categories (retrieval, bitext…

Computation and Language · Computer Science 2026-05-22 Amanda Myntti , Jenna Kanerva , Veronika Laippala , Filip Ginter

The proliferation of machine learning-based methods for Mixed-Integer Linear Programming (MILP) instance generation has surged, driven by the need for diverse training datasets. However, a critical question remains: Are these generated…

Machine Learning · Computer Science 2026-02-06 Yidong Luo , Chenguang Wang , Dong Li , Tianshu Yu

Adversarial approaches, which intentionally challenge machine learning models by generating difficult examples, are increasingly being adopted to improve machine learning interatomic potentials (MLIPs). While already providing great…

Performance regressions in large-scale software systems can lead to substantial resource inefficiencies, making their early detection critical. Frequent benchmarking is essential for identifying these regressions and maintaining…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-10-22 Nils Japke , Sebastian Koch , Helmut Lukasczyk , David Bermbach