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Reconstructing force fields (FFs) from atomistic simulation data is a challenge since accurate data can be highly expensive. Here, machine learning (ML) models can help to be data economic as they can be successfully constrained using the…

Chemical Physics · Physics 2022-10-27 Niklas Frederik Schmitz , Klaus-Robert Müller , Stefan Chmiela

In scientific computation, it is often necessary to calculate higher-order derivatives of a function. Currently, two primary methods for higher-order automatic differentiation exist: symbolic differentiation and algorithmic automatic…

Computational Physics · Physics 2025-06-03 He Zhang

Interpretation of Deep Neural Networks (DNNs) training as an optimal control problem with nonlinear dynamical systems has received considerable attention recently, yet the algorithmic development remains relatively limited. In this work, we…

Machine Learning · Computer Science 2021-06-14 Guan-Horng Liu , Tianrong Chen , Evangelos A. Theodorou

The emergence of variational quantum applications has led to the development of automatic differentiation techniques in quantum computing. Recently, Zhu et al. (PLDI 2020) have formulated differentiable quantum programming with bounded…

Quantum Physics · Physics 2022-11-10 Wang Fang , Mingsheng Ying , Xiaodi Wu

Iterative optimization algorithms depend on access to information about the objective function. In a differentiable programming framework, this information, such as gradients, can be automatically derived from the computational graph. We…

Optimization and Control · Mathematics 2025-07-08 Vincent Roulet , Siddhartha Srinivasa , Maryam Fazel , Zaid Harchaoui

Artificial neural networks are algorithms which have been developed to tackle a range of computational problems. These range from modelling brain function to making predictions of time-dependent phenomena to solving hard (NP-complete)…

Astrophysics · Physics 2007-05-23 C. A. L. Bailer-Jones , R. Gupta , H. P. Singh

Probabilistic modeling is iterative. A scientist posits a simple model, fits it to her data, refines it according to her analysis, and repeats. However, fitting complex models to large data is a bottleneck in this process. Deriving…

Machine Learning · Statistics 2016-03-03 Alp Kucukelbir , Dustin Tran , Rajesh Ranganath , Andrew Gelman , David M. Blei

Accurate and efficient prediction of multi-scale flows remains a formidable challenge. Constructing theoretical models and numerical methods often involves the design and optimization of parameters. While gradient descent methods have been…

Computational Physics · Physics 2026-02-10 Tianbai Xiao

Neural network-based approaches have recently shown significant promise in solving partial differential equations (PDEs) in science and engineering, especially in scenarios featuring complex domains or incorporation of empirical data. One…

Machine Learning · Computer Science 2025-03-19 Chuqi Chen , Yahong Yang , Yang Xiang , Wenrui Hao

A grand challenge in machine learning is the development of computational algorithms that match or outperform humans in perceptual inference tasks that are complicated by nuisance variation. For instance, visual object recognition involves…

Machine Learning · Statistics 2015-04-03 Ankit B. Patel , Tan Nguyen , Richard G. Baraniuk

Deep learning is moving towards increasingly sophisticated optimization objectives that employ higher-order functions, such as integration, continuous optimization, and root-finding. Since differentiable programming frameworks such as…

Programming Languages · Computer Science 2021-04-15 Benjamin Sherman , Jesse Michel , Michael Carbin

We introduce a novel framework for simulating spin models using differentiable programming, an approach that leverages the advancements in machine learning and computational efficiency. We focus on three distinct spin systems: the Ising…

Statistical Mechanics · Physics 2024-05-28 Tiago de Souza Farias , Vitor Vaz Schultz , José Carlos Merino Mombach , Jonas Maziero

Automatic differentiation (AD) has been a topic of interest for researchers in many disciplines, with increased popularity since its application to machine learning and neural networks. Although many researchers appreciate and know how to…

Programming Languages · Computer Science 2023-08-10 Birthe van den Berg , Tom Schrijvers , James McKinna , Alexander Vandenbroucke

There is an increasing convergence between biologically plausible computational models of inference and learning with local update rules and the global gradient-based optimization of neural network models employed in machine learning. One…

Machine Learning · Computer Science 2021-11-16 Andre Ofner , Raihan Kabir Ratul , Suhita Ghosh , Sebastian Stober

Deep neural networks have significantly alleviated the burden of feature engineering, but comparable efforts are now required to determine effective architectures for these networks. Furthermore, as network sizes have become excessively…

Machine Learning · Computer Science 2023-10-25 Yognjin Lee

This letter presents a method to reduce the computational demands of including second-order dynamics sensitivity information into the Differential Dynamic Programming (DDP) trajectory optimization algorithm. An approach to DDP is developed…

Robotics · Computer Science 2022-07-01 John N. Nganga , Patrick M. Wensing

A core problem in machine learning is to learn expressive latent variables for model prediction on complex data that involves multiple sub-components in a flexible and interpretable fashion. Here, we develop an approach that improves…

Machine Learning · Computer Science 2024-02-13 Yi-Lin Tuan , Zih-Yun Chiu , William Yang Wang

Neural Networks sequentially build high-level features through their successive layers. We propose here a new neural network model where each layer is associated with a set of candidate mappings. When an input is processed, at each layer,…

Machine Learning · Computer Science 2014-10-03 Ludovic Denoyer , Patrick Gallinari

Invariance has recently proven to be a powerful inductive bias in machine learning models. One such class of predictive or generative models are tensor networks. We introduce a new numerical algorithm to construct a basis of tensors that…

Machine Learning · Computer Science 2024-07-02 Brent Sprangers , Nick Vannieuwenhoven

This paper presents our work toward correct and efficient automatic differentiation of OpenMP parallel worksharing loops in forward and reverse mode. Automatic differentiation is a method to obtain gradients of numerical programs, which are…

Mathematical Software · Computer Science 2021-11-04 Jan Hückelheim , Laurent Hascoët
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