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Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…

机器学习 · 计算机科学 2024-06-05 Songtao Liu , Hanjun Dai , Yue Zhao , Peng Liu

In this paper we present a neural network-based method for the automatic detection of phase transitions and classification of hidden percolation patterns in a (1+1)-dimensional replication process. The proposed network model is based on the…

机器学习 · 计算机科学 2025-10-20 Danil Parkhomenko , Pavel Ovchinnikov , Konstantin Soldatov , Vitalii Kapitan , Gennady Y. Chitov

We demonstrate a method for training a convolutional neural network with simulated images for usage on real-world experimental data. Modern machine learning methods require large, robust training data sets to generate accurate predictions.…

软凝聚态物质 · 物理学 2019-08-15 Eric N. Minor , Stian D. Howard , Adam A. S. Green , Cheol S. Park , Noel A. Clark

Electromagnetic Navigation Systems (eMNS) can be used to control a variety of multiscale devices within the human body for remote surgery. Accurate modeling of the magnetic fields generated by the electromagnets of an eMNS is crucial for…

系统与控制 · 电气工程与系统科学 2025-12-01 Ruoxi Yu , Samuel L. Charreyron , Quentin Boehler , Cameron Weibel , Carmen C. Y. Poon , Bradley J. Nelson

Metasurfaces have become a promising means for manipulating optical wavefronts in flat and high-performance optical devices. Conventional metasurface device design relies on trial-and-error methods to obtain target electromagnetic (EM)…

Direct prediction of material properties from microstructures through statistical models has shown to be a potential approach to accelerating computational material design with large design spaces. However, statistical modeling of highly…

计算物理 · 物理学 2017-12-12 Ruijin Cang , Hechao Li , Hope Yao , Yang Jiao , Yi Ren

We develop the machine learning capability to predict a time sequence of in-situ transmission electron microscopy (TEM) video frames based on the combined long-short-term-memory (LSTM) algorithm and the features de-entanglement method. We…

材料科学 · 物理学 2022-05-24 Wenkai Fu , Steven R. Spurgeon , Chongmin Wang , Yuyan Shao , Wei Wang , Amra Peles

We study the convergence of the Expectation-Maximization (EM) algorithm for mixtures of linear regressions with an arbitrary number $k$ of components. We show that as long as signal-to-noise ratio (SNR) is $\tilde{\Omega}(k)$,…

机器学习 · 计算机科学 2019-11-27 Jeongyeol Kwon , Constantine Caramanis

Deep learning has been successful in automating the design of features in machine learning pipelines. However, the algorithms optimizing neural network parameters remain largely hand-designed and computationally inefficient. We study if we…

机器学习 · 计算机科学 2021-10-26 Boris Knyazev , Michal Drozdzal , Graham W. Taylor , Adriana Romero-Soriano

In machine learning based single image super-resolution, the degradation model is embedded in training data generation. However, most existing satellite image super-resolution methods use a simple down-sampling model with a fixed kernel to…

计算机视觉与模式识别 · 计算机科学 2020-02-27 Xiang Zhu , Hossein Talebi , Xinwei Shi , Feng Yang , Peyman Milanfar

As the scale and complexity of integrated circuits continue to increase, traditional modeling methods are struggling to address the nonlinear challenges in radio frequency (RF) chips. Deep learning has been increasingly applied to RF device…

信号处理 · 电气工程与系统科学 2024-12-06 Zhaokun Hu , Yindong Xiao , Houjun Wang , Jiayong Yu , Zihang Gao

We perform an experimental end-to-end transceiver optimization via deep learning using a generative adversarial network to approximate the test-bed channel. Previously, optimization was only possible through a prior assumption of an…

信息论 · 计算机科学 2019-12-19 Boris Karanov , Mathieu Chagnon , Vahid Aref , Domaniç Lavery , Polina Bayvel , Laurent Schmalen

A simple and fast process for micro-electromechanical (MEM) resonators with deep sub-micron transduction gaps in thin SOI is presented in this paper. Thin SOI wafers are important for advanced CMOS technology and thus are evaluated as…

其他计算机科学 · 计算机科学 2008-02-22 D. Grogg , Nicoleta Diana Badila-Ciressan , Adrian Mihai Ionescu

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…

化学物理 · 物理学 2022-08-11 David Pekker , Chungwen Liang , Sankha Pattanayak , Swagatam Mukhopadhyay

A family of super deep networks, referred to as residual networks or ResNet, achieved record-beating performance in various visual tasks such as image recognition, object detection, and semantic segmentation. The ability to train very deep…

计算机视觉与模式识别 · 计算机科学 2019-06-18 Xin Yu , Zhiding Yu , Srikumar Ramalingam

State-of-the-art speech recognition systems rely on fixed, hand-crafted features such as mel-filterbanks to preprocess the waveform before the training pipeline. In this paper, we study end-to-end systems trained directly from the raw…

计算与语言 · 计算机科学 2018-06-22 Neil Zeghidour , Nicolas Usunier , Gabriel Synnaeve , Ronan Collobert , Emmanuel Dupoux

Although in-situ transmission electron microscopy (TEM) of nanomaterials has been gaining importance in recent years, difficulties in sample preparation have limited the number of studies on electrical properties. Here, a support-based…

介观与纳米尺度物理 · 物理学 2024-03-14 Simon Hettler , Mohammad Furqan , Raul Arenal

Reaction-Diffusion (RD) systems provide a computational framework that governs many pattern formation processes in nature. Current RD system design practices boil down to trial-and-error parameter search. We propose a differentiable…

神经与进化计算 · 计算机科学 2021-07-15 Alexander Mordvintsev , Ettore Randazzo , Eyvind Niklasson

This paper addresses the design of transmit precoder and receive combiner matrices to support $N_{\rm s}$ independent data streams over a time-division duplex (TDD) point-to-point massive multiple-input multiple-output (MIMO) channel with…

信息论 · 计算机科学 2024-06-10 Tao Jiang , Wei Yu