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The primary objective of phase I cancer clinical trials is to evaluate the safety of a new experimental treatment and to find the maximum tolerated dose (MTD). We show that the MTD estimation problem can be regarded as a level set…

Machine Learning · Statistics 2025-04-15 Keiichiro Seno , Kota Matsui , Shogo Iwazaki , Yu Inatsu , Shion Takeno , Shigeyuki Matsui

Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined…

Machine Learning · Computer Science 2020-11-30 Leili Zhang , Giacomo Domeniconi , Chih-Chieh Yang , Seung-gu Kang , Ruhong Zhou , Guojing Cong

We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…

Materials Science · Physics 2009-10-31 Keith M. Beardmore , Niels Gronbech-Jensen

Traditional dose selection for oncology registration trials typically employs a one- or two-step single maximum tolerated dose (MTD) approach. However, this approach may not be appropriate for molecularly targeted therapy that tends to have…

Methodology · Statistics 2023-09-28 Jason J. Z. Liao , Ekaterine Asatiani , Qingyang Liu , Kevin Hou

The Influence Maximization (IM) problem aims to find a small set of influential users to maximize their influence spread in a social network. Traditional methods rely on fixed diffusion models with known parameters, limiting their…

Social and Information Networks · Computer Science 2026-04-15 Hongliang Qiao , Shanshan Feng , Min Zhou , Xutao Li , Yunming Ye , Fan Li , Shuo Shang , Yew-Soon Ong

Proteins play crucial roles in every cellular process by interacting with each other, with nucleic acids, metabolites, and other molecules. The resulting assemblies can be very large and intricate and pose challenges to experimental…

Biomolecules · Quantitative Biology 2021-03-16 Charlotte W. van Noort , Rodrigo V. Honorato , Alexandre M. J. J. Bonvin

We give a scenario-based treatment plan optimization formulation that is equivalent to planning with geometric margins if the scenario doses are calculated using the static dose cloud approximation. If the scenario doses are instead…

Medical Physics · Physics 2016-03-23 Albin Fredriksson , Rasmus Bokrantz

Immune checkpoint therapy is one of the most promising immunotherapeutic methods that are likely able to give rise to durable treatment response for various cancer types. Despite much progress in the past decade, there are still critical…

Populations and Evolution · Quantitative Biology 2021-03-24 Kamran Kaveh , Feng Fu

Decision transformer based sequential policies have emerged as a powerful paradigm in offline reinforcement learning (RL), yet their efficacy remains constrained by the quality of static datasets and inherent architectural limitations.…

Machine Learning · Computer Science 2026-03-05 Yihao Qin , Yuanfei Wang , Hang Zhou , Peiran Liu , Hao Dong , Yiding Ji

Human immunodeficiency virus (HIV) evolves with extraordinary rapidity. However, its evolution is constrained by interactions between mutations in its fitness landscape. Here we show that an Ising model describing these interactions,…

Populations and Evolution · Quantitative Biology 2016-02-24 Thomas C. Butler , John P. Barton , Mehran Kardar , Arup K. Chakraborty

Purpose: We propose a general framework for quantifying predictive uncertainties of dose-related quantities and leveraging this information in a dose mimicking problem in the context of automated radiation therapy treatment planning.…

Medical Physics · Physics 2021-09-08 Tianfang Zhang , Rasmus Bokrantz , Jimmy Olsson

The viability of a new drug molecule is a time and resource intensive task that makes computer-aided assessments a vital approach to rapid drug discovery. Here we develop a machine learning algorithm, iMiner, that generates novel inhibitor…

A dynamical system model for tumor -- immune system interaction together with a method to mimic radiation therapy are proposed. A large population of virtual patients is simulated following an ideal radiation treatment. A characteristic…

Populations and Evolution · Quantitative Biology 2007-06-28 O. Sotolongo-Grau , D. Rodriguez-Perez , J. A. Santos-Miranda , O. Sotolongo-Costa , J. C. Antoranz

Biopharmaceutical manufacturing faces critical challenges, including complexity, high variability, lengthy lead time, and limited historical data and knowledge of the underlying system stochastic process. To address these challenges, we…

Machine Learning · Computer Science 2020-06-18 Hua Zheng , Wei Xie , Mingbin Ben Feng

We review research papers which use game theory to model the decision making of individuals during an epidemic, attempting to classify the literature and identify the emerging trends in this field. We show that the literature can be…

Populations and Evolution · Quantitative Biology 2020-02-13 Sheryl L. Chang , Mahendra Piraveenan , Philippa Pattison , Mikhail Prokopenko

In this paper, we present a decision support framework for optimizing multiple aspects of vaccine distribution across a multitier cold chain network. We propose two multi-period optimization formulations within this framework: first to…

Physics and Society · Physics 2022-01-12 Shanmukhi Sripada , Ayush Jain , Prasanna Ramamoorthy , Varun Ramamohan

This paper proposes a novel criterion for the allocation of patients in Phase~I dose-escalation clinical trials aiming to find the maximum tolerated dose (MTD). Conventionally, using a model-based approach the next patient is allocated to…

Methodology · Statistics 2018-07-17 Pavel Mozgunov , Thomas Jaki

Discovering new medicines is the hallmark of human endeavor to live a better and longer life. Yet the pace of discovery has slowed down as we need to venture into more wildly unexplored biomedical space to find one that matches today's high…

Artificial Intelligence · Computer Science 2022-02-16 Tri Minh Nguyen , Thin Nguyen , Truyen Tran

Many components of the IS are constructed as modular units which do not need to communicate with each other such that the number of components increases but the size remains constant. However, a sub-modular IS architecture in which lymph…

Distributed, Parallel, and Cluster Computing · Computer Science 2010-08-18 Soumya Banerjee , Melanie Moses

Clinical trials of a vaccine during an epidemic face particular challenges, such as the pressure to identify an effective vaccine quickly to control the epidemic, and the effect that time-space-varying infection incidence has on the power…

Populations and Evolution · Quantitative Biology 2021-05-21 Rob Johnson , Chris Jackson , Anne Presanis , Sofia S. Villar , Daniela De Angelis