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Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…

We present an optimization-based framework for robust permissive synthesis for Interval Markov Decision Processes (IMDPs), motivated by robotic decision-making under transition uncertainty. In many robotic systems, model inaccuracies and…

Robotics · Computer Science 2026-03-17 Khang Vo Huynh , David Parker , Lu Feng

We propose a new formulation of Multiple-Instance Learning (MIL). In typical MIL settings, a unit of data is given as a set of instances called a bag and the goal is to find a good classifier of bags based on similarity from a single or…

Machine Learning · Computer Science 2018-12-11 Daiki Suehiro , Kohei Hatano , Eiji Takimoto , Shuji Yamamoto , Kenichi Bannai , Akiko Takeda

Weakly supervised machine learning algorithms are able to learn from ambiguous samples or labels, e.g., multi-instance learning or partial-label learning. However, in some real-world tasks, each training sample is associated with not only…

Machine Learning · Computer Science 2022-12-20 Wei Tang , Weijia Zhang , Min-Ling Zhang

Generative AI has the potential to revolutionize drug discovery. Yet, despite recent advances in deep learning, existing models cannot generate molecules that satisfy all desired physicochemical properties. Herein, we describe IDOLpro, a…

Chemical Physics · Physics 2025-04-29 Amit Kadan , Kevin Ryczko , Erika Lloyd , Adrian Roitberg , Takeshi Yamazaki

Instance segmentation is essential for applications such as automated monitoring of plant health, growth, and yield. However, extensive effort is required to create large-scale datasets with pixel-level annotations of each object instance…

Computer Vision and Pattern Recognition · Computer Science 2026-03-10 Keyhan Najafian , Farhad Maleki , Lingling Jin , Ian Stavness

In multi-objective optimization, several potentially conflicting objective functions need to be optimized. Instead of one optimal solution, we look for the set of so called non-dominated solutions. An important subset is the set of…

Discrete Mathematics · Computer Science 2023-04-24 Fritz Bökler , Levin Nemesch , Mirko H. Wagner

A growing number of applications, e.g. video surveillance and medical image analysis, require training recognition systems from large amounts of weakly annotated data while some targeted interactions with a domain expert are allowed to…

Computer Vision and Pattern Recognition · Computer Science 2022-05-10 Marc-André Carbonneau , Eric Granger , Ghyslain Gagnon

Multi-Label Image Classification (MLIC) aims to predict a set of labels that present in an image. The key to deal with such problem is to mine the associations between image contents and labels, and further obtain the correct assignments…

Computer Vision and Pattern Recognition · Computer Science 2021-12-28 Yanan Wu , He Liu , Songhe Feng , Yi Jin , Gengyu Lyu , Zizhang Wu

Reinforcement learning (RL) has garnered increasing attention in text-to-image (T2I) generation. However, most existing RL approaches are tailored to either diffusion models or autoregressive models, overlooking an important alternative:…

Computer Vision and Pattern Recognition · Computer Science 2026-02-03 Yifu Luo , Xinhao Hu , Keyu Fan , Haoyuan Sun , Zeyu Chen , Bo Xia , Tiantian Zhang , Yongzhe Chang , Xueqian Wang

Semantic segmentation of medical images is pivotal in applications like disease diagnosis and treatment planning. While deep learning has excelled in automating this task, a major hurdle is the need for numerous annotated segmentation…

Image and Video Processing · Electrical Eng. & Systems 2024-09-02 Li Zhang , Basu Jindal , Ahmed Alaa , Robert Weinreb , David Wilson , Eran Segal , James Zou , Pengtao Xie

Inverse lithography (ILT) is critical for modern semiconductor manufacturing but suffers from highly non-convex objectives that often trap optimization in poor local minima. Generative AI has been explored to warm-start ILT, yet most…

Machine Learning · Computer Science 2026-02-24 Haoyu Yang , Haoxing Ren

Despite the success of branch-and-cut methods for solving mixed integer bilevel linear optimization problems (MIBLPs) in practice, there are still gaps in both the theory and practice surrounding these methods. In the first part of this…

Optimization and Control · Mathematics 2025-10-06 Sahar Tahernejad , Ted K. Ralphs

The quantity and the quality of the training labels are central problems in high-resolution land-cover mapping with machine-learning-based solutions. In this context, weak labels can be gathered in large quantities by leveraging on existing…

Computer Vision and Pattern Recognition · Computer Science 2025-10-09 Gianmarco Perantoni , Lorenzo Bruzzone

In the digital age, advanced image editing tools pose a serious threat to the integrity of visual content, making image forgery detection and localization a key research focus. Most existing Image Manipulation Localization (IML) methods…

Computer Vision and Pattern Recognition · Computer Science 2025-08-11 Yachun Mi , Xingyang He , Shixin Sun , Yu Li , Yanting Li , Zhixuan Li , Jian Jin , Chen Hui , Shaohui Liu

Explaining deep learning models in a way that humans can easily understand is essential for responsible artificial intelligence applications. Attribution methods constitute an important area of explainable deep learning. The attribution…

Computer Vision and Pattern Recognition · Computer Science 2025-01-22 Michal Byra , Henrik Skibbe

In recent years, numerous graph generative models (GGMs) have been proposed. However, evaluating these models remains a considerable challenge, primarily due to the difficulty in extracting meaningful graph features that accurately…

Machine Learning · Computer Science 2025-03-18 Chengen Wang , Murat Kantarcioglu

The analysis of infeasible subproblems plays an import role in solving mixed integer programs (MIPs) and is implemented in most major MIP solvers. There are two fundamentally different concepts to generate valid global constraints from…

Optimization and Control · Mathematics 2016-11-24 Jakob Witzig , Timo Berthold , Stefan Heinz

Data analysis usually suffers from the Missing Not At Random (MNAR) problem, where the cause of the value missing is not fully observed. Compared to the naive Missing Completely At Random (MCAR) problem, it is more in line with the…

Machine Learning · Computer Science 2025-05-27 Jialei Chen , Yuanbo Xu , Pengyang Wang , Yongjian Yang

We study a two-stage mixed-integer linear program (MILP) with more than 1 million binary variables in the second stage. We develop a two-level approach by constructing a semi-coarse model (coarsened with respect to variables) and a coarse…

Optimization and Control · Mathematics 2015-04-20 Fu Lin , Sven Leyffer , Todd Munson