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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

Automatic diagnosis (AD), a critical application of AI in healthcare, employs machine learning techniques to assist doctors in gathering patient symptom information for precise disease diagnosis. The Transformer-based method utilizes an…

Computation and Language · Computer Science 2023-07-18 Huimin Wang , Wai-Chung Kwan , Kam-Fai Wong , Yefeng Zheng

We present semantic correctness proofs of forward-mode Automatic Differentiation (AD) for languages with sources of partiality such as partial operations, lazy conditionals on real parameters, iteration, and term and type recursion. We…

Programming Languages · Computer Science 2024-05-28 Matthijs Vákár

We develop a compositional approach for automatic and symbolic differentiation based on categorical constructions in functional analysis where derivatives are linear functions on abstract vectors rather than being limited to scalars,…

Programming Languages · Computer Science 2022-07-05 Martin Elsman , Fritz Henglein , Robin Kaarsgaard , Mikkel Kragh Mathiesen , Robert Schenck

Differentiable programming is a fresh programming paradigm which composes parameterized algorithmic components and trains them using automatic differentiation (AD). The concept emerges from deep learning but is not only limited to training…

Strongly Correlated Electrons · Physics 2019-09-11 Hai-Jun Liao , Jin-Guo Liu , Lei Wang , Tao Xiang

Many problems in Physics and Chemistry are formulated as the minimization of a functional. Therefore, methods for solving these problems typically require differentiating maps whose input and/or output are functions -- commonly referred to…

Mathematical Software · Computer Science 2024-06-25 Kangbo Li , Anil Damle

Automatic differentiation (AD) is an essential primitive for machine learning programming systems. Tangent is a new library that performs AD using source code transformation (SCT) in Python. It takes numeric functions written in a syntactic…

Mathematical Software · Computer Science 2017-11-09 Bart van Merriënboer , Alexander B. Wiltschko , Dan Moldovan

Parameter identification for mechanistic Ordinary Differential Equation (ODE) models underpins prediction and control in several applications, yet remains a manual and labor-intensive process: datasets are noisy and partial, models can be…

Computational Engineering, Finance, and Science · Computer Science 2025-09-16 Saakaar Bhatnagar

We study the problem of learning differentiable functions expressed as programs in a domain-specific language. Such programmatic models can offer benefits such as composability and interpretability; however, learning them requires…

Machine Learning · Computer Science 2021-03-30 Ameesh Shah , Eric Zhan , Jennifer J. Sun , Abhinav Verma , Yisong Yue , Swarat Chaudhuri

We study the algebraic effects and handlers as a way to support decision-making abstractions in functional programs, whereas a user can ask a learning algorithm to resolve choices without implementing the underlying selection mechanism, and…

Programming Languages · Computer Science 2022-03-30 Ugo Dal Lago , Francesco Gavazzo , Alexis Ghyselen

Recent theoretical work on automatic differentiation (autodiff) has focused on characteristics such as correctness and efficiency while assuming that all derivatives are automatically generated by autodiff using program transformation, with…

Programming Languages · Computer Science 2024-08-15 Sam Estep

Differentiation along algorithms, i.e., piggyback propagation of derivatives, is now routinely used to differentiate iterative solvers in differentiable programming. Asymptotics is well understood for many smooth problems but the…

Optimization and Control · Mathematics 2022-06-02 Jérôme Bolte , Edouard Pauwels , Samuel Vaiter

In this note we derive the backward (automatic) differentiation (adjoint [automatic] differentiation) for an algorithm containing a conditional expectation operator. As an example we consider the backward algorithm as it is used in Bermudan…

Computational Finance · Quantitative Finance 2017-07-18 Christian P. Fries

The foundational theory of differentiation was developed as part of the original release of ACL2(r). In work reported at the last ACL2 Workshop, we presented theorems justifying the usual differentiation rules, including the chain rule and…

Symbolic Computation · Computer Science 2011-10-24 Peter Reid , Ruben Gamboa

Automatic differentiation (autodiff) has revolutionized machine learning. It allows to express complex computations by composing elementary ones in creative ways and removes the burden of computing their derivatives by hand. More recently,…

Argument component detection (ACD) is an important sub-task in argumentation mining. ACD aims at detecting and classifying different argument components in natural language texts. Historical annotations (HAs) are important features the…

Computation and Language · Computer Science 2017-02-22 Yang Gao , Hao Wang , Chen Zhang , Wei Wang

For a real function, automatic differentiation is such a standard algorithm used to efficiently compute its gradient, that it is integrated in various neural network frameworks. However, despite the recent advances in using complex…

Machine Learning · Computer Science 2021-01-19 Chu Guo , Dario Poletti

Automatic differentiation is everywhere, but there exists only minimal documentation of how it works in complex arithmetic beyond stating "derivatives in $\mathbb{C}^d$" $\cong$ "derivatives in $\mathbb{R}^{2d}$" and, at best, shallow…

Mathematical Software · Computer Science 2024-12-11 Nicholas Krämer

Inference algorithms for probabilistic programming are complex imperative programs with many moving parts. Efficient inference often requires customising an algorithm to a particular probabilistic model or problem, sometimes called…

Programming Languages · Computer Science 2024-12-24 Minh Nguyen , Roly Perera , Meng Wang , Steven Ramsay

Based on a class of associative algebras with zero-divisors which are called real-like algebras by us, we introduce a way of defining automatic differentiation and present different ways of doing automatic differentiation to compute the…

Numerical Analysis · Mathematics 2020-06-16 Keqin Liu