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Despite the prevalence and many successes of deep learning applications in de novo molecular design, the problem of peptide generation targeting specific proteins remains unsolved. A main barrier for this is the scarcity of the high-quality…

Computational Engineering, Finance, and Science · Computer Science 2023-02-06 Tong Lin , Sijie Chen , Ruchira Basu , Dehu Pei , Xiaolin Cheng , Levent Burak Kara

Designing protein sequences that fold into a target 3D structure, known as protein inverse folding, is a fundamental challenge in protein engineering. While recent deep learning methods have achieved impressive performance by recovering…

Biomolecules · Quantitative Biology 2025-06-03 Mengdi Liu , Xiaoxue Cheng , Zhangyang Gao , Hong Chang , Cheng Tan , Shiguang Shan , Xilin Chen

The functionality of catalysts, enzymes, and supramolecular assemblies emerges not from individual molecules alone, but from the subtle interplay between multiple components arranged in complex systems. Designing such systems is a grand…

Computational Physics · Physics 2026-04-15 Rhyan Barrett , Robin Curth , Julia Westermayr

Designing controllers for complex industrial electronic systems is challenging due to nonlinearities and parameter uncertainties, and traditional methods are often slow and costly. To address this, we propose a novel autonomous design…

Systems and Control · Electrical Eng. & Systems 2025-07-23 Chenggang Cui , Jiaming Liu , Peifeng Hui , Pengfeng Lin , Chuanlin Zhang

We develop an automated pipeline to streamline neural architecture codesign for fast, real-time Bragg peak analysis in high-energy diffraction microscopy. Traditional approaches, notably pseudo-Voigt fitting, demand significant…

Machine Learning · Computer Science 2023-12-13 Luke McDermott , Jason Weitz , Dmitri Demler , Daniel Cummings , Nhan Tran , Javier Duarte

A composable infrastructure is defined as resources, such as compute, storage, accelerators and networking, that are shared in a pool and that can be grouped in various configurations to meet application requirements. This freedom to 'mix…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-03-22 Kauotar El Maghraoui , Lorraine M. Herger , Chekuri Choudary , Kim Tran , Todd Deshane , David Hanson

Backpropagation (BP) is the standard algorithm for training the deep neural networks that power modern artificial intelligence including large language models. However, BP is energy inefficient and unlikely to be implemented by the brain.…

Machine Learning · Computer Science 2025-10-30 Francesco Innocenti

To efficiently deploy robotic systems in society, mobile robots must move autonomously and safely through complex environments. Nonlinear model predictive control (MPC) methods provide a natural way to find a dynamically feasible trajectory…

We introduce data to predictive control, D2PC, a framework to facilitate the design of robust and predictive controllers from data. The proposed framework is designed for discrete-time stochastic linear systems with output measurements and…

Systems and Control · Electrical Eng. & Systems 2026-05-26 Haldun Balim , Andrea Carron , Melanie N. Zeilinger , Johannes Köhler

Basic Linear Algebra Subprograms (BLAS) and Linear Algebra Package (LAPACK) form basic building blocks for several High Performance Computing (HPC) applications and hence dictate performance of the HPC applications. Performance in such…

Hardware Architecture · Computer Science 2017-11-15 Farhad Merchant , Anupam Chattopadhyay , Soumyendu Raha , S K Nandy , Ranjani Narayan

This paper presents a compression framework for Reservoir Computing that enables systematic design-space exploration of trade-offs among quantization levels, pruning rates, model accuracy, and hardware efficiency. The proposed approach…

Hardware Architecture · Computer Science 2026-03-11 Atousa Jafari , Mahdi Taheri , Hassan Ghasemzadeh Mohammadi , Christian Herglotz , Marco Platzner

This paper introduces a methodology to develop energy models for the design space exploration of embedded many-core systems. The design process of such systems can benefit from sophisticated models. Software and hardware can be specifically…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-01-16 Christian Klarhorst , Martin Flasskamp , Johannes Ax , Thorsten Jungeblut , Wayne Kelly , Mario Porrmann , Ulrich Rückert

Optimal Bayesian design techniques provide an estimate for the best parameters of an experiment in order to maximize the value of measurements prior to the actual collection of data. In other words, these techniques explore the space of…

Computational Physics · Physics 2020-08-11 Alexander Tarakanov , Ahmed H. Elsheikh

Computer experiments with both qualitative and quantitative factors are widely used in many applications. Motivated by the emerging need of optimal configuration in the high-performance computing (HPC) system, this work proposes a…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-01-08 Xia Cai , Li Xu , C. Devon Lin , Yili Hong , Xinwei Deng

In an aircraft electric power system (EPS), a supervisory control unit must actuate a set of switches to distribute power from generators to loads, while satisfying safety, reliability and real-time performance requirements. To reduce…

Systems and Control · Computer Science 2013-11-26 Pierluigi Nuzzo , John Finn , Mohammad Mozumdar , Alberto Sangiovanni-Vincentelli

Advances in hybrid bonding and packaging have driven growing interest in 3D DRAM-stacked accelerators with higher memory bandwidth and capacity. As LLMs scale to hundreds of billions or trillions of parameters, distributed inference across…

Despite the success of model predictive control (MPC), its application to high-dimensional systems, such as flexible structures and coupled fluid/rigid-body systems, remains a largely open challenge due to excessive computational…

Systems and Control · Computer Science 2019-05-03 Joseph Lorenzetti , Benoit Landry , Sumeet Singh , Marco Pavone

In this paper, we present a new analytical 3D placement framework with a bistratal wirelength model for F2F-bonded 3D ICs with heterogeneous technology nodes based on the electrostatic-based density model. The proposed framework, enabled…

Hardware Architecture · Computer Science 2023-10-13 Peiyu Liao , Yuxuan Zhao , Dawei Guo , Yibo Lin , Bei Yu

Generative Design workflows have introduced alternative paradigms in the domain of computational design, allowing designers to generate large pools of valid solutions by defining a set of goals and constraints. However, analyzing and…

Human-Computer Interaction · Computer Science 2020-06-22 Mohammad Keshavarzi , Ardavan Bidgoli , Hans Kellner

Embedded Systems combine one or more processor cores with dedicated logic running on an ASIC or FPGA to meet design goals at reasonable cost. It is achieved by profiling the application with variety of aspects like performance, memory…

Performance · Computer Science 2013-12-12 Rajendra Patel , Arvind Rajwat