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Bayesian Optimization (BO) is a method for globally optimizing black-box functions. While BO has been successfully applied to many scenarios, developing effective BO algorithms that scale to functions with high-dimensional domains is still…

Machine Learning · Computer Science 2024-02-13 Yihang Shen , Carl Kingsford

Advances in spatial transcriptomics (ST) technologies enable systematic molecular characterization of tumor microenvironment, tumor gradients and gene regulatory networks. Cancer progression is known to vary along pathological gradients,…

Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized…

Most neoplastic tumors originate from a single cell, and their evolution can be genetically traced through lineages characterized by common alterations such as small somatic mutations (SSMs), copy number alterations (CNAs), structural…

Genomics · Quantitative Biology 2024-02-16 Jiaying Lai , Yunzhou Liu , Robert B. Scharpf , Rachel Karchin

In literature, Clustered Shortest-Path Tree Problem (CluSPT) is an NP-hard problem. Previous studies often search for an optimal solution in relatively large space. To enhance the performance of the search process, two approaches are…

Neural and Evolutionary Computing · Computer Science 2020-10-20 Phan Thi Hong Hanh , Pham Dinh Thanh , Huynh Thi Thanh Binh

With the advance of imaging technology, digital pathology imaging of tumor tissue slides is becoming a routine clinical procedure for cancer diagnosis. This process produces massive imaging data that capture histological details in high…

Methodology · Statistics 2020-12-10 Qiwei Li , Xinlei Wang , Faming Liang , Guanghua Xiao

Statistical inference on the cancer-site specificities of collective ultra-rare whole genome somatic mutations is an open problem. Traditional statistical methods cannot handle whole-genome mutation data due to their…

Methodology · Statistics 2023-01-02 Saptarshi Chakraborty , Zoe Guan , Colin B. Begg , Ronglai Shen

This work presents an omics-driven modeling pipeline that integrates machine-learning tools to facilitate the dynamic modeling of multiscale biological systems. Random forests and permutation feature importance are proposed to mine omics…

Quantitative Methods · Quantitative Biology 2025-01-17 Sebastián Espinel-Ríos , José Montaño López , José L. Avalos

Spatial omics has transformed our understanding of tissue architecture by preserving spatial context of gene expression patterns. Simultaneously, advances in imaging AI have enabled extraction of morphological features describing the…

Computer Vision and Pattern Recognition · Computer Science 2024-08-02 Eduard Chelebian , Christophe Avenel , Carolina Wählby

Offline black-box optimization aims to discover novel designs with high property scores using only a static dataset, a task fundamentally challenged by the out-of-distribution (OOD) extrapolation problem. Existing approaches typically…

Machine Learning · Computer Science 2026-05-22 Yonghan Yang , Ye Yuan , Zipeng Sun , Linfeng Du , Bowei He , Haolun Wu , Can Chen , Xue Liu

Complex physical simulations often require trade-offs between model fidelity and computational feasibility. We introduce Adaptive Online Emulation (AOE), which dynamically learns neural network surrogates during simulation execution to…

The genome-scale metabolic model with protein constraint (PC-model) has been increasingly popular for microbial metabolic simulations. We present PROSO Toolbox, a unified and simple-to-use PC-model toolbox that takes any high-quality…

Molecular Networks · Quantitative Biology 2023-08-30 Haoyang Yao , Laurence Yang

Stochastic and conditional simulation methods have been effective towards producing realistic realizations and simulations of spatial numerical models that share equal probability of occurrence. Application of these methods are valuable…

In recent years, diffusion models have become the most popular and powerful methods in the field of image synthesis, even rivaling human artists in artistic creativity. However, the key issue currently limiting the application of diffusion…

Computer Vision and Pattern Recognition · Computer Science 2023-08-14 Zhongjie Duan , Chengyu Wang , Cen Chen , Jun Huang , Weining Qian

We develop and analyze a method for stochastic simulation optimization based on Gaussian process models within a trust-region framework. We focus on settings where the variance of the objective function is large, making accurate estimation…

Optimization and Control · Mathematics 2026-03-10 Mickael Binois , Jeffrey Larson

Mathematical and computational modelling in oncology has played an increasingly important role in not only understanding the impact of various approaches to treatment on tumour growth, but in optimizing dosing regimens and aiding the…

Tissues and Organs · Quantitative Biology 2025-07-03 Molly Brennan , Andrew L. Krause , Edgardo Villar-Sepúlveda , Christopher B. Prior

High-fidelity street scene reconstruction is pivotal for end-to-end autonomous driving simulation, where novel-view synthesis (NVS) and time-varying information modeling are two fundamental capabilities to facilitate closed-loop training.…

Computer Vision and Pattern Recognition · Computer Science 2026-05-21 Bowyn Tan , Yutong Xie , Bai Huang , Fan Luo , Xiao Li , Naizheng Wang , Yang Guan , Shengbo Eben Li

State Space Models (SSMs) are powerful tools for modeling sequential data in computer vision and time series analysis domains. However, traditional SSMs are limited by fixed, one-dimensional sequential processing, which restricts their…

Machine Learning · Computer Science 2025-04-08 Nikola Zubić , Davide Scaramuzza

Self-evolution methods enhance code generation through iterative "generate-verify-refine" cycles, yet existing approaches suffer from low exploration efficiency, failing to discover solutions with superior complexity within limited budgets.…

Computation and Language · Computer Science 2026-02-13 Tu Hu , Ronghao Chen , Shuo Zhang , Jianghao Yin , Mou Xiao Feng , Jingping Liu , Shaolei Zhang , Wenqi Jiang , Yuqi Fang , Sen Hu , Huacan Wang , Yi Xu

Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…

Soft Condensed Matter · Physics 2014-01-03 Peter Ortoleva , Abhishek Singharoy , Stephen Pankavich