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Deep generative models have shown great promise when it comes to synthesising novel images. While they can generate images that look convincing on a higher-level, generating fine-grained details is still a challenge. In order to foster…

Computer Vision and Pattern Recognition · Computer Science 2019-01-15 Andrin Jenal , Nikolay Savinov , Torsten Sattler , Gaurav Chaurasia

Deep neural networks are often ignorant about what they do not know and overconfident when they make uninformed predictions. Some recent approaches quantify classification uncertainty directly by training the model to output high…

Machine Learning · Computer Science 2020-06-09 Murat Sensoy , Lance Kaplan , Federico Cerutti , Maryam Saleki

While generative models have become increasingly prevalent across various domains, fundamental concerns regarding their reliability persist. A crucial yet understudied aspect of these models is the uncertainty quantification surrounding…

Machine Learning · Computer Science 2025-11-17 Giorgio Morales , Frederic Jurie , Jalal Fadili

Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…

Chemical Physics · Physics 2023-03-29 Krystof Brezina , Hubert Beck , Ondrej Marsalek

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

Various modern nucleon-nucleon (NN) potentials yield a very accurate fit to the nucleon-nucleon scattering phase shifts. The differences between these interactions in describing properties of nuclear matter are investigated. Various…

Nuclear Theory · Physics 2009-10-31 H. Müther , A. Polls

A range of generative machine learning models for the design of novel molecules and materials have been proposed in recent years. Models that can generate three-dimensional structures are particularly suitable for quantum chemistry…

Understanding the impact of data structure on the computational tractability of learning is a key challenge for the theory of neural networks. Many theoretical works do not explicitly model training data, or assume that inputs are drawn…

Machine Learning · Statistics 2022-05-23 Sebastian Goldt , Bruno Loureiro , Galen Reeves , Florent Krzakala , Marc Mézard , Lenka Zdeborová

Generative modeling has become a central paradigm in protein research, extending machine learning beyond structure prediction toward sequence design, backbone generation, inverse folding, and biomolecular interaction modeling. However, the…

Machine Learning · Computer Science 2026-03-30 Senura Hansaja Wanasekara , Minh-Duong Nguyen , Xiaochen Liu , Nguyen H. Tran , Ken-Tye Yong

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…

Materials Science · Physics 2022-09-21 Lai Wei , Nihang Fu , Yuqi Song , Qian Wang , Jianjun Hu

The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular language models that have been pretrained on extensive…

Genetic Programming is an evolutionary algorithm that generates computer programs, or mathematical expressions, to solve complex problems. In this Guide, we demonstrate how to use Genetic Programming to develop surrogate models to mitigate…

Generative models are now capable of producing highly realistic images that look nearly indistinguishable from the data on which they are trained. This raises the question: if we have good enough generative models, do we still need…

Computer Vision and Pattern Recognition · Computer Science 2022-03-17 Ali Jahanian , Xavier Puig , Yonglong Tian , Phillip Isola

The extraction of neutrino mixing parameters from accelerator-based neutrino oscillation experiments relies on proper modeling of neutrino-nucleus scattering processes using neutrino-interaction event generators. Experimental tests of these…

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

Machine Learning · Computer Science 2020-10-26 Amina Mollaysa , Brooks Paige , Alexandros Kalousis

The quantitative understanding of neutrino interactions with nuclei and nuclear matter is needed to the study of many different problems. In the astrophysics environment, neutrino-nucleon and neutrino-nucleus reaction rates are used as…

Nuclear Theory · Physics 2009-01-19 Nicola Farina

The recent advances in text and image synthesis show a great promise for the future of generative models in creative fields. However, a less explored area is the one of 3D model generation, with a lot of potential applications to game…

Computer Vision and Pattern Recognition · Computer Science 2023-12-14 Antoine Schnepf , Flavian Vasile , Ugo Tanielian

We test the compatibility of chiral symmetry, dynamic mass generation of the nucleon due to spontaneous breaking of chiral symmetry, and the description of finite nuclear systems by employing an NJL model understood as a chiral invariant…

Nuclear Theory · Physics 2015-06-26 T. J. Buervenich , D. G. Madland

Generative adversarial learning is one of the most exciting recent breakthroughs in machine learning---a subfield of artificial intelligence that is currently driving a revolution in many aspects of modern society. It has shown splendid…

In recent years, machine learning has emerged as a powerful computational tool and novel problem-solving perspective for physics, offering new avenues for studying strongly interacting QCD matter properties under extreme conditions. This…

High Energy Physics - Phenomenology · Physics 2023-12-05 Kai Zhou , Lingxiao Wang , Long-Gang Pang , Shuzhe Shi