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The characterization of drug-protein interactions is crucial in the high-throughput screening for drug discovery. The deep learning-based approaches have attracted attention because they can predict drug-protein interactions without…

Machine Learning · Computer Science 2020-12-22 QHwan Kim , Joon-Hyuk Ko , Sunghoon Kim , Nojun Park , Wonho Jhe

We describe Bayesian Layers, a module designed for fast experimentation with neural network uncertainty. It extends neural network libraries with drop-in replacements for common layers. This enables composition via a unified abstraction…

Machine Learning · Computer Science 2019-03-07 Dustin Tran , Michael W. Dusenberry , Mark van der Wilk , Danijar Hafner

Neural networks are powerful function approximators with tremendous potential in learning complex distributions. However, they are prone to overfitting on spurious patterns. Bayesian inference provides a principled way to regularize neural…

Machine Learning · Computer Science 2024-12-02 Yanzhe Bekkemoen , Helge Langseth

This work aims to study the generalizability of a pre-developed deep learning (DL) dose prediction model for volumetric modulated arc therapy (VMAT) for prostate cancer and to adapt the model to three different internal treatment planning…

Deep neural networks (NNs) are powerful black box predictors that have recently achieved impressive performance on a wide spectrum of tasks. Quantifying predictive uncertainty in NNs is a challenging and yet unsolved problem. Bayesian NNs,…

Machine Learning · Statistics 2017-11-07 Balaji Lakshminarayanan , Alexander Pritzel , Charles Blundell

Radiation therapy aims to deliver the prescribed amount of dose to a tumour at the same time as sparing the surrounding tissues as much as possible. In charged particle therapy, delivering the prescribed dose is equivalent to delivering the…

Medical Physics · Physics 2018-03-05 Simona Giordanengo , Marco Donetti

Neural-network-based machine learning interatomic potentials have emerged as powerful tools for predicting atomic energies and forces, enabling accurate and efficient simulations in atomistic modeling. A key limitation of traditional deep…

Chemical Physics · Physics 2025-09-24 Riccardo Farris , Emanuele Telari , Nongnuch Artrith , Konstantin Neyman , Albert Bruix

The vast quantity of strong galaxy-galaxy gravitational lenses expected by future large-scale surveys necessitates the development of automated methods to efficiently model their mass profiles. For this purpose, we train an approximate…

Instrumentation and Methods for Astrophysics · Physics 2021-06-30 James Pearson , Jacob Maresca , Nan Li , Simon Dye

Datasets are rarely a realistic approximation of the target population. Say, prevalence is misrepresented, image quality is above clinical standards, etc. This mismatch is known as sampling bias. Sampling biases are a major hindrance for…

Well-established methods for the solution of stochastic partial differential equations (SPDEs) typically struggle in problems with high-dimensional inputs/outputs. Such difficulties are only amplified in large-scale applications where even…

Machine Learning · Statistics 2019-09-10 Constantin Grigo , Phaedon-Stelios Koutsourelakis

Proton therapy is a modality in fast development. Characterized by a maximum dose deposition at the end of the proton trajectory followed by a sharp fall-off, proton beams can deliver a highly conformal dose to the tumor while sparing…

Medical Physics · Physics 2022-05-18 François Smekens , Nicolas Freud , Bruno Sixou , Guillaume Beslon , Jean M Létang

We propose a Bayesian framework for fine-tuning large diffusion models with a novel network structure called Bayesian Power Steering (BPS). We clarify the meaning behind adaptation from a \textit{large probability space} to a \textit{small…

Machine Learning · Computer Science 2024-06-07 Ding Huang , Ting Li , Jian Huang

In preclinical investigations, e.g. in in vitro, in vivo and in silico studies, the pharmacokinetic, pharmacodynamic and toxicological characteristics of a drug are evaluated before advancing to first-in-man trial. Usually, each study is…

Bayesian networks are a versatile and powerful tool to model complex phenomena and the interplay of their components in a probabilistically principled way. Moving beyond the comparatively simple case of completely observed, static data,…

Methodology · Statistics 2020-11-04 Marco Scutari

DNA methylation (DNAme) is a critical component of the epigenetic regulatory machinery and aberrations in DNAme patterns occur in many diseases, such as cancer. Mapping and understanding DNAme profiles offers considerable promise for…

The issue of determining not only an adequate dose but also a dosing frequency of a drug arises frequently in Phase II clinical trials. This results in the comparison of models which have some parameters in common. Planning such studies…

Methodology · Statistics 2017-11-16 Kirsten Schorning , Maria Konstantinou

We consider the problem of Bayesian parameter estimation for deep neural networks, which is important in problem settings where we may have little data, and/ or where we need accurate posterior predictive densities, e.g., for applications…

Machine Learning · Computer Science 2015-11-10 Anoop Korattikara , Vivek Rathod , Kevin Murphy , Max Welling

We have performed the NLO QCD global fit of BCDMS, NMC, H1 and ZEUS data with full account of point-to-point correlations using the Bayesian approach to the treatment of systematic errors. Parton distributions in the proton associated with…

High Energy Physics - Phenomenology · Physics 2016-09-06 Sergey Alekhin

Radiotherapy treatment planning often relies on time-consuming, trial-and-error adjustments that heavily depend on the expertise of specialists, while existing deep learning methods face limitations in generalization, prediction accuracy,…

Computer Vision and Pattern Recognition · Computer Science 2026-01-06 Hui Xie , Haiqin Hu , Lijuan Ding , Qing Li , Yue Sun , Tao Tan

We introduce BayesSim, a framework for robotics simulations allowing a full Bayesian treatment for the parameters of the simulator. As simulators become more sophisticated and able to represent the dynamics more accurately, fundamental…

Robotics · Computer Science 2019-06-06 Fabio Ramos , Rafael Carvalhaes Possas , Dieter Fox