相关论文: Autofocused oracles for model-based design

Many applications of machine learning methods involve an iterative protocol in which data are collected, a model is trained, and then outputs of that model are used to choose what data to consider next. For example, one data-driven approach…

Algorithms for machine learning-guided design, or design algorithms, use machine learning-based predictions to propose novel objects with desired property values. Given a new design task -- for example, to design novel proteins with high…

Data science, and machine learning in particular, is rapidly transforming the scientific and industrial landscapes. The aerospace industry is poised to capitalize on big data and machine learning, which excels at solving the types of…

Model-based approaches for image reconstruction, analysis and interpretation have made significant progress over the last decades. Many of these approaches are based on either mathematical, physical or biological models. A challenge for…

Optical devices lie at the heart of most of the technology we see around us. When one actually wants to make such an optical device, one can predict its optical behavior using computational simulations of Maxwell's equations. If one then…

Machine learning-based design has gained traction in the sciences, most notably in the design of small molecules, materials, and proteins, with societal implications spanning drug development and manufacturing, plastic degradation, and…

Across scientific domains, generating new models or optimizing existing ones while meeting specific criteria is crucial. Traditional machine learning frameworks for guided design use a generative model and a surrogate model (discriminator),…

The idea of automatizing the assessment of objectoriented design is not new. Different approaches define and apply their own quality models, which are composed of single metrics or combinations thereof, to operationalize software design.…

Mathematical models are used extensively for diverse tasks including analysis, optimization, and decision making. Frequently, those models are principled but imperfect representations of reality. This is either due to incomplete physical…

We introduce the concept of decision-focused surrogate modeling for solving computationally challenging nonlinear optimization problems in real-time settings. The proposed data-driven framework seeks to learn a simpler, e.g. convex,…

Modelling of contact-rich tasks is challenging and cannot be entirely solved using classical control approaches due to the difficulty of constructing an analytic description of the contact dynamics. Additionally, in a manipulation task like…

Designing novel materials that possess desired properties is a central need across many manufacturing industries. Driven by that industrial need, a variety of algorithms and tools have been developed that combine AI (machine learning and…

Computational design problems arise in a number of settings, from synthetic biology to computer architectures. In this paper, we aim to solve data-driven model-based optimization (MBO) problems, where the goal is to find a design input that…

Optimal designs are usually model-dependent and likely to be sub-optimal if the postulated model is not correctly specified. In practice, it is common that a researcher has a list of candidate models at hand and a design has to be found…

Model-based reinforcement learning is an effective approach for controlling an unknown system. It is based on a longstanding pipeline familiar to the control community in which one performs experiments on the environment to collect a…

The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can…

Learned dynamics models combined with both planning and policy learning algorithms have shown promise in enabling artificial agents to learn to perform many diverse tasks with limited supervision. However, one of the fundamental challenges…

Metamaterials are artificial materials designed to exhibit effective material parameters that go beyond those found in nature. Composed of unit cells with rich designability that are assembled into multiscale systems, they hold great…

The decision-making process in real-world implementations has been affected by a growing reliance on data-driven models. We investigated the synergetic pattern between the data-driven methods, empirical domain knowledge, and…

In this work, we reflect on the data-driven modeling paradigm that is gaining ground in AI-driven automation of patient care. We argue that the repurposing of existing real-world patient datasets for machine learning may not always…