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De novo molecule generation often results in chemically unfeasible molecules. A natural idea to mitigate this problem is to bias the search process towards more easily synthesizable molecules using a proxy for synthetic accessibility.…

Many databases on the web are "hidden" behind (i.e., accessible only through) their restrictive, form-like, search interfaces. Recent studies have shown that it is possible to estimate aggregate query answers over such hidden web databases…

数据库 · 计算机科学 2014-05-02 Weimo Liu , Saravanan Thirumuruganathan , Nan Zhang , Gautam Das

Leveraging the wealth of unlabeled data produced in recent years provides great potential for improving supervised models. When the cost of acquiring labels is high, probabilistic active learning methods can be used to greedily select the…

The recent advances in Deep Neural Networks (DNNs) stem from their exceptional performance across various domains. However, their inherent large size hinders deploying these networks on resource-constrained devices like edge, mobile, and…

机器学习 · 计算机科学 2024-01-22 Divya Jyoti Bajpai , Aastha Jaiswal , Manjesh Kumar Hanawal

One of the biggest bottlenecks in a machine learning workflow is waiting for models to train. Depending on the available computing resources, it can take days to weeks to train a neural network on a large dataset with many classes such as…

机器学习 · 计算机科学 2019-06-13 Sam Shleifer , Eric Prokop

In this paper, we investigate the convergence behavior of the Accelerated Newton Proximal Extragradient (A-NPE) method when employing inexact Hessian information. The exact A-NPE method was the pioneer near-optimal second-order approach,…

最优化与控制 · 数学 2024-02-20 Ziyu Huang , Bo Jiang , Yuntian Jiang

Approximate Bayesian computation (ABC) is a family of computational techniques in Bayesian statistics. These techniques allow to fi t a model to data without relying on the computation of the model likelihood. They instead require to…

统计理论 · 数学 2018-12-27 Maxime Lenormand , Franck Jabot , Guillaume Deffuant

Approximate Bayesian Computation is widely used in systems biology for inferring parameters in stochastic gene regulatory network models. Its performance hinges critically on the ability to summarize high-dimensional system responses such…

机器学习 · 统计学 2021-04-13 Mattias Åkesson , Prashant Singh , Fredrik Wrede , Andreas Hellander

Conventional solvers are often computationally expensive for constrained optimization, particularly in large-scale and time-critical problems. While this leads to a growing interest in using neural networks (NNs) as fast optimal solution…

最优化与控制 · 数学 2024-09-24 Minsoo Kim , Hongseok Kim

Many models of interest in the natural and social sciences have no closed-form likelihood function, which means that they cannot be treated using the usual techniques of statistical inference. In the case where such models can be…

统计计算 · 统计学 2012-07-19 Simon Barthelmé , Nicolas Chopin

We revisit the problem of secure aggregation of high-dimensional vectors in a two-server system such as Prio. These systems are typically used to aggregate vectors such as gradients in private federated learning, where the aggregate itself…

密码学与安全 · 计算机科学 2025-07-15 Hilal Asi , Vitaly Feldman , Hannah Keller , Guy N. Rothblum , Kunal Talwar

We study \emph{combinatorial procurement auctions}, where a buyer with a valuation function $v$ and budget $B$ wishes to buy a set of items. Each item $i$ has a cost $c_i$ and the buyer is interested in a set $S$ that maximizes $v(S)$…

计算机科学与博弈论 · 计算机科学 2015-03-19 Ashwinkumar Badanidiyuru , Shahar Dobzinski , Sigal Oren

Recently, deep neural networks (DNNs) have shown advantages in accelerating optimization algorithms. One approach is to unfold finite number of iterations of conventional optimization algorithms and to learn parameters in the algorithms.…

机器学习 · 计算机科学 2021-04-23 Byung Hyun Lee , Se Young Chun

Many real world problems can now be effectively solved using supervised machine learning. A major roadblock is often the lack of an adequate quantity of labeled data for training. A possible solution is to assign the task of labeling data…

机器学习 · 统计学 2018-09-11 Vaibhav B Sinha , Sukrut Rao , Vineeth N Balasubramanian

Contemporary deep learning, characterized by the training of cumbersome neural networks on massive datasets, confronts substantial computational hurdles. To alleviate heavy data storage burdens on limited hardware resources, numerous…

计算机视觉与模式识别 · 计算机科学 2024-12-24 Muquan Li , Dongyang Zhang , Qiang Dong , Xiurui Xie , Ke Qin

Integrating the principles of approximate computing into the design of hardware-aware deep neural networks (DNN) has led to DNNs implementations showing good output quality and highly optimized hardware parameters such as low latency or…

机器学习 · 计算机科学 2025-10-23 Michal Pinos , Lukas Sekanina , Vojtech Mrazek

Complex networks are widely used to represent an abundance of real-world relations ranging from social networks to brain networks. Inferring missing links or predicting future ones based on the currently observed network is known as the…

社会与信息网络 · 计算机科学 2024-03-08 Weiwei Gu , Jinqiang Hou , Weiyi Gu

In recent years dynamical modelling has been provided with a range of breakthrough methods to perform exact Bayesian inference. However it is often computationally unfeasible to apply exact statistical methodologies in the context of large…

统计计算 · 统计学 2014-12-24 Umberto Picchini , Julie Lyng Forman

The use of aggregates in recursion enables efficient and scalable support for a wide range of BigData algorithms, including those used in graph applications, KDD applications, and ML applications, which have proven difficult to be expressed…

数据库 · 计算机科学 2019-10-22 Carlo Zaniolo , Ariyam Das , Jiaqi Gu , Youfu Li , Mingda li , Jin Wang

We develop a proxy model based on deep learning methods to accelerate the simulations of oil reservoirs--by three orders of magnitude--compared to industry-strength physics-based PDE solvers. This paper describes a new architectural…

机器学习 · 计算机科学 2019-09-23 Jiri Navratil , Alan King , Jesus Rios , Georgios Kollias , Ruben Torrado , Andres Codas