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Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction…

Artificial Intelligence · Computer Science 2024-03-05 Guoqing Liu , Di Xue , Shufang Xie , Yingce Xia , Austin Tripp , Krzysztof Maziarz , Marwin Segler , Tao Qin , Zongzhang Zhang , Tie-Yan Liu

A faithful description of the state of a complex dynamical network would require, in principle, the measurement of all its $d$ variables, an infeasible task for systems with practical limited access and composed of many nodes with high…

Chaotic Dynamics · Physics 2019-05-06 Christophe Letellier , Irene Sendiña-Nadal , Luis A. Aguirre

The support vector machine (SVM) is a widely used method for classification. Although many efforts have been devoted to develop efficient solvers, it remains challenging to apply SVM to large-scale problems. A nice property of SVM is that…

Machine Learning · Computer Science 2013-10-29 Jie Wang , Peter Wonka , Jieping Ye

Black box variational inference allows researchers to easily prototype and evaluate an array of models. Recent advances allow such algorithms to scale to high dimensions. However, a central question remains: How to specify an expressive…

Machine Learning · Statistics 2016-06-01 Rajesh Ranganath , Dustin Tran , David M. Blei

To speed up Gaussian process inference, a number of fast kernel matrix-vector multiplication (MVM) approximation algorithms have been proposed over the years. In this paper, we establish an exact fast kernel MVM algorithm based on exact…

Machine Learning · Statistics 2025-08-05 Nicolas Langrené , Xavier Warin , Pierre Gruet

Data-driven surrogate models can significantly accelerate the simulation of continuous dynamical systems, yet the step-wise accumulation of errors during autoregressive time-stepping often leads to spectral blow-up and unphysical…

Machine Learning · Computer Science 2026-03-19 Fengxiang Nie , Yasuhiro Suzuki

Defect detection is a basic and essential task in automatic parts production, especially for automotive engine precision parts. In this paper, we propose a new idea to construct a deep convolutional network combining related knowledge of…

Computer Vision and Pattern Recognition · Computer Science 2018-10-30 Zhenshen Qu , Jianxiong Shen , Ruikun Li , Junyu Liu , Qiuyu Guan

Recent works in deep learning have shown that integrating differentiable physics simulators into the training process can greatly improve the quality of results. Although this combination represents a more complex optimization task than…

Machine Learning · Computer Science 2022-03-22 Patrick Schnell , Philipp Holl , Nils Thuerey

Nonlinear model predictive control~(NMPC) generally requires the solution of a non-convex optimization problem at each sampling instant under strict timing constraints, based on a set of differential equations that can often be stiff and/or…

Optimization and Control · Mathematics 2019-03-22 Pedro Hespanhol , Rien Quirynen

In an effort to increase the versatility of finite element codes, we explore the possibility of automatically creating the Jacobian matrix necessary for the gradient-based solution of nonlinear systems of equations. Particularly, we aim to…

Numerical Analysis · Computer Science 2017-02-22 Florian Zwicke , Philipp Knechtges , Marek Behr , Stefanie Elgeti

Deep neural networks often lack the safety and robustness guarantees needed to be deployed in safety critical systems. Formal verification techniques can be used to prove input-output safety properties of networks, but when properties are…

Machine Learning · Computer Science 2022-05-17 Christopher A. Strong , Sydney M. Katz , Anthony L. Corso , Mykel J. Kochenderfer

In order to handle modern convolutional neural networks (CNNs) efficiently, a hardware architecture of CNN inference accelerator is proposed to handle depthwise convolutions and regular convolutions, which are both essential building blocks…

Computer Vision and Pattern Recognition · Computer Science 2021-04-30 Tse-Wei Chen , Wei Tao , Deyu Wang , Dongchao Wen , Kinya Osa , Masami Kato

Deep learning using neural networks is an effective technique for generating models of complex data. However, training such models can be expensive when networks have large model capacity resulting from a large number of layers and nodes.…

Machine Learning · Computer Science 2023-01-19 Jarom D. Hogue , Robert M. Kirby , Akil Narayan

We present our framework DKVF that enables one to quickly prototype and evaluate new protocols for key-value stores and compare them with existing protocols based on selected benchmarks. Due to limitations of CAP theorem, new protocols must…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-01-17 Mohammad Roohitavaf , Sandeep Kulkarni

In this paper we introduce an iterative Jacobi algorithm for solving distributed model predictive control (DMPC) problems, with linear coupled dynamics and convex coupled constraints. The algorithm guarantees stability and persistent…

Optimization and Control · Mathematics 2008-09-23 Dang Doan , Tamas Keviczky , Ion Necoara , Moritz Diehl

Recent studies have demonstrated improved skill in numerical weather prediction via the use of spatially correlated observation error covariance information in data assimilation systems. In this case, the observation weighting matrices…

Numerical Analysis · Mathematics 2022-01-05 Guannan Hu , Sarah L. Dance

The superior performance of Deep Neural Networks (DNNs) has led to their application in various aspects of human life. Safety-critical applications are no exception and impose rigorous reliability requirements on DNNs. Quantized Neural…

Machine Learning · Computer Science 2023-06-19 Mohammad Hasan Ahmadilivani , Mahdi Taheri , Jaan Raik , Masoud Daneshtalab , Maksim Jenihhin

Deep Convolutional Neural Networks (CNNs) have gained great success in image classification and object detection. In these fields, the outputs of all layers of CNNs are usually considered as a high dimensional feature vector extracted from…

Computer Vision and Pattern Recognition · Computer Science 2014-11-19 Zhiqiang Shen , Xiangyang Xue

In this paper we present a hardware-oriented algorithm for constant matrix-vector product calculating, when the all elements of vector and matrix are complex numbers. The proposed algorithm versus the naive method of analogous calculations…

Data Structures and Algorithms · Computer Science 2014-10-28 Aleksandr Cariow , Galina Cariowa

In a previous joint article with F. Abu Salem, we gave efficient algorithms for Jacobian group arithmetic of "typical" divisor classes on C_{3,4} curves, improving on similar results by other authors. At that time, we could only state that…

Number Theory · Mathematics 2019-08-08 Kamal Khuri-Makdisi