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  1. Thesis ; Online: Applications of Deep Learning to Scientific Computing

    Molinaro, Roberto

    2023  

    Abstract: Physics-informed neural networks (PINNs) have been widely used for the robust and accurate approximation of partial differential equations. In the present thesis, we provide upper bounds on the generalization error of PINNs approximating solutions to the ...

    Abstract Physics-informed neural networks (PINNs) have been widely used for the robust and accurate approximation of partial differential equations. In the present thesis, we provide upper bounds on the generalization error of PINNs approximating solutions to the forward and inverse problems for PDEs. Specifically, we focus on a particular class of inverse problems, the so-called data assimilation or unique continuation problems. An abstract formalism is introduced, and stability properties of the underlying PDE are leveraged to derive an estimate for the generalization error in terms of the training error and the number of training samples. This abstract framework is illustrated with several examples of PDEs, and numerical examples validating the proposed theory are also presented. The derived estimates show two relevant facts: (1) PINNs require regularity of solutions to the underlying PDE to guarantee accurate approximation. Consequently, they may fail to approximate discontinuous solutions of PDEs, such as nonlinear hyperbolic equations. We then propose a novel variant of PINNs, termed weak PINNs (wPINNs), for accurate approximation of entropy solutions of scalar conservation laws. wPINNs are based on approximating the solution of a min-max optimization problem for a residual, defined in terms of Kruzhkov entropies, to determine parameters for the neural networks approximating the entropy solution as well as test functions. Moreover, (2) with a suitable quadrature rule, i.e., Monte Carlo quadrature, PINNs may potentially overcome the curse of dimensionality. Hence, we embrace physics-informed neural networks (PINNs) to solve the forward and inverse problems for a broad range of high-dimensional PDEs, including the radiative transfer equation and financial equations. We present a suite of numerical experiments demonstrating that PINNs provide very accurate solutions for both the forward and inverse problems at low computational cost without incurring the curse of dimensionality. In the final part of the thesis, we ...
    Keywords Machine learning ; Computational science ; Differential equations ; info:eu-repo/classification/ddc/510 ; Mathematics
    Subject code 518
    Language English
    Publisher ETH Zurich
    Publishing country ch
    Document type Thesis ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article: α-Acylamino-β-lactone

    Gagliardi, Agnese / Molinaro, Roberto / Fresta, Massimo / Duranti, Andrea / Cosco, Donato

    Antioxidants (Basel, Switzerland)

    2022  Volume 11, Issue 4

    Abstract: ... ...

    Abstract N
    Language English
    Publishing date 2022-03-31
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2704216-9
    ISSN 2076-3921
    ISSN 2076-3921
    DOI 10.3390/antiox11040686
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Book ; Online: Neural Inverse Operators for Solving PDE Inverse Problems

    Molinaro, Roberto / Yang, Yunan / Engquist, Björn / Mishra, Siddhartha

    2023  

    Abstract: A large class of inverse problems for PDEs are only well-defined as mappings from operators to functions. Existing operator learning frameworks map functions to functions and need to be modified to learn inverse maps from data. We propose a novel ... ...

    Abstract A large class of inverse problems for PDEs are only well-defined as mappings from operators to functions. Existing operator learning frameworks map functions to functions and need to be modified to learn inverse maps from data. We propose a novel architecture termed Neural Inverse Operators (NIOs) to solve these PDE inverse problems. Motivated by the underlying mathematical structure, NIO is based on a suitable composition of DeepONets and FNOs to approximate mappings from operators to functions. A variety of experiments are presented to demonstrate that NIOs significantly outperform baselines and solve PDE inverse problems robustly, accurately and are several orders of magnitude faster than existing direct and PDE-constrained optimization methods.
    Keywords Computer Science - Machine Learning ; Mathematical Physics ; Mathematics - Analysis of PDEs
    Publishing date 2023-01-26
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Book ; Online: wPINNs

    De Ryck, Tim / Mishra, Siddhartha / Molinaro, Roberto

    Weak Physics informed neural networks for approximating entropy solutions of hyperbolic conservation laws

    2022  

    Abstract: Physics informed neural networks (PINNs) require regularity of solutions of the underlying PDE to guarantee accurate approximation. Consequently, they may fail at approximating discontinuous solutions of PDEs such as nonlinear hyperbolic equations. To ... ...

    Abstract Physics informed neural networks (PINNs) require regularity of solutions of the underlying PDE to guarantee accurate approximation. Consequently, they may fail at approximating discontinuous solutions of PDEs such as nonlinear hyperbolic equations. To ameliorate this, we propose a novel variant of PINNs, termed as weak PINNs (wPINNs) for accurate approximation of entropy solutions of scalar conservation laws. wPINNs are based on approximating the solution of a min-max optimization problem for a residual, defined in terms of Kruzkhov entropies, to determine parameters for the neural networks approximating the entropy solution as well as test functions. We prove rigorous bounds on the error incurred by wPINNs and illustrate their performance through numerical experiments to demonstrate that wPINNs can approximate entropy solutions accurately.
    Keywords Mathematics - Numerical Analysis ; Computer Science - Machine Learning ; Mathematics - Analysis of PDEs
    Subject code 518
    Publishing date 2022-07-18
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Recent Advances of Taxol-Loaded Biocompatible Nanocarriers Embedded in Natural Polymer-Based Hydrogels.

    Voci, Silvia / Gagliardi, Agnese / Molinaro, Roberto / Fresta, Massimo / Cosco, Donato

    Gels (Basel, Switzerland)

    2021  Volume 7, Issue 2

    Abstract: The discovery of paclitaxel (PTX) has been a milestone in anti-cancer therapy and has promoted the development and marketing of various formulations that have revolutionized the therapeutic approach towards several malignancies. Despite its peculiar anti- ...

    Abstract The discovery of paclitaxel (PTX) has been a milestone in anti-cancer therapy and has promoted the development and marketing of various formulations that have revolutionized the therapeutic approach towards several malignancies. Despite its peculiar anti-cancer activity, the physico-chemical properties of PTX compromise the administration of the compound in polar media. Because of this, since the development of the first Food and Drug Administration (FDA)-approved formulation (Taxol
    Language English
    Publishing date 2021-03-24
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 2813982-3
    ISSN 2310-2861 ; 2310-2861
    ISSN (online) 2310-2861
    ISSN 2310-2861
    DOI 10.3390/gels7020033
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Book ; Online: Physics Informed Neural Networks for Simulating Radiative Transfer

    Mishra, Siddhartha / Molinaro, Roberto

    2020  

    Abstract: We propose a novel machine learning algorithm for simulating radiative transfer. Our algorithm is based on physics informed neural networks (PINNs), which are trained by minimizing the residual of the underlying radiative tranfer equations. We present ... ...

    Abstract We propose a novel machine learning algorithm for simulating radiative transfer. Our algorithm is based on physics informed neural networks (PINNs), which are trained by minimizing the residual of the underlying radiative tranfer equations. We present extensive experiments and theoretical error estimates to demonstrate that PINNs provide a very easy to implement, fast, robust and accurate method for simulating radiative transfer. We also present a PINN based algorithm for simulating inverse problems for radiative transfer efficiently.
    Keywords Computer Science - Machine Learning ; Statistics - Machine Learning
    Publishing date 2020-09-25
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Book ; Online: Estimates on the generalization error of Physics Informed Neural Networks (PINNs) for approximating PDEs

    Mishra, Siddhartha / Molinaro, Roberto

    2020  

    Abstract: Physics informed neural networks (PINNs) have recently been widely used for robust and accurate approximation of PDEs. We provide rigorous upper bounds on the generalization error of PINNs approximating solutions of the forward problem for PDEs. An ... ...

    Abstract Physics informed neural networks (PINNs) have recently been widely used for robust and accurate approximation of PDEs. We provide rigorous upper bounds on the generalization error of PINNs approximating solutions of the forward problem for PDEs. An abstract formalism is introduced and stability properties of the underlying PDE are leveraged to derive an estimate for the generalization error in terms of the training error and number of training samples. This abstract framework is illustrated with several examples of nonlinear PDEs. Numerical experiments, validating the proposed theory, are also presented.
    Keywords Mathematics - Numerical Analysis ; Computer Science - Machine Learning ; Mathematics - Analysis of PDEs
    Publishing date 2020-06-29
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Book ; Online: Estimates on the generalization error of Physics Informed Neural Networks (PINNs) for approximating a class of inverse problems for PDEs

    Mishra, Siddhartha / Molinaro, Roberto

    2020  

    Abstract: Physics informed neural networks (PINNs) have recently been very successfully applied for efficiently approximating inverse problems for PDEs. We focus on a particular class of inverse problems, the so-called data assimilation or unique continuation ... ...

    Abstract Physics informed neural networks (PINNs) have recently been very successfully applied for efficiently approximating inverse problems for PDEs. We focus on a particular class of inverse problems, the so-called data assimilation or unique continuation problems, and prove rigorous estimates on the generalization error of PINNs approximating them. An abstract framework is presented and conditional stability estimates for the underlying inverse problem are employed to derive the estimate on the PINN generalization error, providing rigorous justification for the use of PINNs in this context. The abstract framework is illustrated with examples of four prototypical linear PDEs. Numerical experiments, validating the proposed theory, are also presented.
    Keywords Mathematics - Numerical Analysis ; Computer Science - Machine Learning ; Mathematical Physics ; Mathematics - Analysis of PDEs
    Subject code 518
    Publishing date 2020-06-29
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Book ; Online: Representation Equivalent Neural Operators

    Bartolucci, Francesca / de Bézenac, Emmanuel / Raonić, Bogdan / Molinaro, Roberto / Mishra, Siddhartha / Alaifari, Rima

    a Framework for Alias-free Operator Learning

    2023  

    Abstract: Recently, operator learning, or learning mappings between infinite-dimensional function spaces, has garnered significant attention, notably in relation to learning partial differential equations from data. Conceptually clear when outlined on paper, ... ...

    Abstract Recently, operator learning, or learning mappings between infinite-dimensional function spaces, has garnered significant attention, notably in relation to learning partial differential equations from data. Conceptually clear when outlined on paper, neural operators necessitate discretization in the transition to computer implementations. This step can compromise their integrity, often causing them to deviate from the underlying operators. This research offers a fresh take on neural operators with a framework Representation equivalent Neural Operators (ReNO) designed to address these issues. At its core is the concept of operator aliasing, which measures inconsistency between neural operators and their discrete representations. We explore this for widely-used operator learning techniques. Our findings detail how aliasing introduces errors when handling different discretizations and grids and loss of crucial continuous structures. More generally, this framework not only sheds light on existing challenges but, given its constructive and broad nature, also potentially offers tools for developing new neural operators.

    Comment: 28 pages
    Keywords Computer Science - Machine Learning ; Electrical Engineering and Systems Science - Signal Processing
    Subject code 006
    Publishing date 2023-05-31
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article ; Online: Recent Advances of Taxol-Loaded Biocompatible Nanocarriers Embedded in Natural Polymer-Based Hydrogels

    Silvia Voci / Agnese Gagliardi / Roberto Molinaro / Massimo Fresta / Donato Cosco

    Gels, Vol 7, Iss 33, p

    2021  Volume 33

    Abstract: The discovery of paclitaxel (PTX) has been a milestone in anti-cancer therapy and has promoted the development and marketing of various formulations that have revolutionized the therapeutic approach towards several malignancies. Despite its peculiar anti- ...

    Abstract The discovery of paclitaxel (PTX) has been a milestone in anti-cancer therapy and has promoted the development and marketing of various formulations that have revolutionized the therapeutic approach towards several malignancies. Despite its peculiar anti-cancer activity, the physico-chemical properties of PTX compromise the administration of the compound in polar media. Because of this, since the development of the first Food and Drug Administration (FDA)-approved formulation (Taxol ® ), consistent efforts have been made to obtain suitable delivery systems able to preserve/increase PTX efficacy and to overcome the side effects correlated to the presence of some excipients. The exploitation of natural polymers as potential materials for drug delivery purposes has favored the modulation of the bioavailability and the pharmacokinetic profiles of the drug, and in this regard, several formulations have been developed that allow the controlled release of the active compound. In this mini-review, the recent advances concerning the design and applications of natural polymer-based hydrogels containing PTX-loaded biocompatible nanocarriers are discussed. The technological features of these formulations as well as the therapeutic outcome achieved following their administration will be described, demonstrating their potential role as innovative systems to be used in anti-tumor therapy.
    Keywords cancer ; hydrogels ; liposomes ; nanoparticles ; polysaccharides ; proteins ; Science ; Q ; Chemistry ; QD1-999 ; Inorganic chemistry ; QD146-197 ; General. Including alchemy ; QD1-65
    Subject code 540
    Language English
    Publishing date 2021-03-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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