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Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate predictions on out-of-distribution data or when trained in a…

Machine Learning · Computer Science 2026-01-19 Dario Coscia , Pim de Haan , Max Welling

We introduce the lookahead-bounded Q-learning (LBQL) algorithm, a new, provably convergent variant of Q-learning that seeks to improve the performance of standard Q-learning in stochastic environments through the use of ``lookahead'' upper…

Machine Learning · Computer Science 2020-06-30 Ibrahim El Shar , Daniel R. Jiang

An automatic program that generates constant profit from the financial market is lucrative for every market practitioner. Recent advance in deep reinforcement learning provides a framework toward end-to-end training of such trading agent.…

Trading and Market Microstructure · Quantitative Finance 2018-07-10 Chien Yi Huang

In this paper we derive an efficient method for computing the indices associated with an asymptotically optimal upper confidence bound algorithm (MDP-UCB) of Burnetas and Katehakis (1997) that only requires solving a system of two…

Machine Learning · Computer Science 2019-10-01 Wesley Cowan , Michael N. Katehakis , Daniel Pirutinsky

We introduce a QPLEX Decision Process (QDP) as a model for dynamic control of queueing systems with non-stationary arrivals, general service distributions, and service-level chance constraints. QDPs integrate QPLEX, a computational modeling…

Optimization and Control · Mathematics 2026-05-19 Antonius B. Dieker , Steven T. Hackman , Zitong Wang , Yunhao Yan

In this paper, we propose a new method for knowledge base completion (KBC): instance-based learning (IBL). For example, to answer (Jill Biden, lived city,? ), instead of going directly to Washington D.C., our goal is to find Joe Biden, who…

Artificial Intelligence · Computer Science 2022-11-15 Wanyun Cui , Xingran Chen

We present a meta-algorithm for learning a posterior-inference algorithm for restricted probabilistic programs. Our meta-algorithm takes a training set of probabilistic programs that describe models with observations, and attempts to learn…

Machine Learning · Computer Science 2021-12-28 Gwonsoo Che , Hongseok Yang

Designing efficient learning algorithms with complexity guarantees for Markov decision processes (MDPs) with large or continuous state and action spaces remains a fundamental challenge. We address this challenge for entropy-regularized MDPs…

Machine Learning · Computer Science 2025-06-05 Matthieu Meunier , Christoph Reisinger , Yufei Zhang

We propose a novel data-driven method called QENDy (Quadratic Embedding of Nonlinear Dynamics) that not only allows us to learn quadratic representations of highly nonlinear dynamical systems, but also to identify the governing equations.…

Dynamical Systems · Mathematics 2025-09-25 Stefan Klus , Joel-Pascal Ntwali N'konzi

We present PINNACLE, an open-source computational framework for physics-informed neural networks (PINNs) that integrates modern training strategies, multi-GPU acceleration, and hybrid quantum-classical architectures within a unified modular…

Machine Learning · Computer Science 2026-04-20 Shimon Pisnoy , Hemanth Chandravamsi , Ziv Chen , Aaron Goldgewert , Gal Shaviner , Boris Shragner , Steven H. Frankel

For continuing tasks, average cost Markov decision processes have well-documented value and can be solved using efficient algorithms. However, it explicitly assumes that the agent is risk-neutral. In this work, we extend risk-neutral…

Machine Learning · Computer Science 2025-12-23 Weikai Wang , Erick Delage

This paper addresses the problem of learning control policies for mobile robots, modeled as unknown Markov Decision Processes (MDPs), that are tasked with temporal logic missions, such as sequencing, coverage, or surveillance. The MDP…

Robotics · Computer Science 2022-07-13 Yiannis Kantaros

Learning a Markov Decision Process (MDP) from a fixed batch of trajectories is a non-trivial task whose outcome's quality depends on both the amount and the diversity of the sampled regions of the state-action space. Yet, many MDPs are…

Machine Learning · Computer Science 2022-03-08 Giorgio Angelotti , Nicolas Drougard , Caroline P. C. Chanel

Principled Bayesian deep learning (BDL) does not live up to its potential when we only focus on marginal predictive distributions (marginal predictives). Recent works have highlighted the importance of joint predictives for (Bayesian)…

Machine Learning · Computer Science 2022-05-19 Andreas Kirsch , Jannik Kossen , Yarin Gal

In spite of the large literature on reinforcement learning (RL) algorithms for partially observable Markov decision processes (POMDPs), a complete theoretical understanding is still lacking. In a partially observable setting, the history of…

Machine Learning · Computer Science 2023-06-12 Erfan Seyedsalehi , Nima Akbarzadeh , Amit Sinha , Aditya Mahajan

Estimation of the large $Q$-matrix in Cognitive Diagnosis Models (CDMs) with many items and latent attributes from observational data has been a huge challenge due to its high computational cost. Borrowing ideas from deep learning…

Methodology · Statistics 2021-11-30 Chengcheng Li , Chenchen Ma , Gongjun Xu

Learned index structures aim to accelerate queries by training machine learning models to approximate the rank function associated with a database attribute. While effective in practice, their theoretical limitations are not fully…

Data Structures and Algorithms · Computer Science 2026-01-13 Luis Alberto Croquevielle , Roman Sokolovskii , Thomas Heinis

Objective: Model based deep learning (MBDL) has been challenging to apply to the reconstruction of 3D non-Cartesian MRI acquisitions due to extreme GPU memory demand (>250 GB using traditional backpropagation) primarily because the entire…

Medical Physics · Physics 2023-04-05 Zachary Miller , Ali Pirasteh , Kevin M. Johnson

Deep neural networks (DNNs) are powerful for cognitive tasks such as image classification, object detection, and scene segmentation. One drawback however is the significant high computational complexity and memory consumption, which makes…

Computer Vision and Pattern Recognition · Computer Science 2024-09-26 Yongqi Xu , Yujian Lee , Gao Yi , Bosheng Liu , Yucong Chen , Peng Liu , Jigang Wu , Xiaoming Chen , Yinhe Han

Machine learning interatomic potentials (MLIPs) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask…

Chemical Physics · Physics 2026-05-26 Ihor Neporozhnii , Sjoerd Hoogland , Oleksandr Voznyy
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