A locally-built, LLM-digested index of recent arXiv papers in quant finance, geometry/topology, and statistical ML — keyword search served straight from SQLite on this machine.
Paper proposes a new method for designing materials using deep learning.
Although Bayesian Optimization (BO) has been employed for accelerating materials design in computational materials engineering, existing works are restricted to problems with quantitative variables. However, real designs of materials systems involve both qualitative and quantitative design variables representing materi…
Integrated Computational Materials Engineering (ICME) aims to accelerate optimal design of complex material systems by integrating material science and design automation. For tractable ICME, it is required that (1) a structural feature space be identified to allow reconstruction of new designs, and (2) the reconstructi…
A major challenge in materials design is how to efficiently search the vast chemical design space to find the materials with desired properties. One effective strategy is to develop sampling algorithms that can exploit both explicit chemical knowledge and implicit composition rules embodied in the large materials datab…
Computer model calibration typically operates by choosing parameter values in a computer model so that the model output faithfully predicts reality. By using performance targets in place of observed data, we show that calibration techniques can be repurposed to wed engineering and material design, two processes that ar…
Bayesian optimization reduces materials design costs by 10x.
We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during materials design and discovery to find good material designs in as few experiments as p…
Materials design can be cast as an optimization problem with the goal of achieving desired properties, by varying material composition, microstructure morphology, and processing conditions. Existence of both qualitative and quantitative material design variables leads to disjointed regions in property space, making the…
New method for mixed-variable GSA improves material design efficiency.
Advances in robotics, artificial intelligence, and machine learning are ushering in a new age of automation, as machines match or outperform human performance. Machine intelligence can enable businesses to improve performance by reducing errors, improving sensitivity, quality and speed, and in some cases achieving outc…
Paper optimizes material microstructures with limited data using probabilistic methods.
Study uses Bayesian Optimization to analyze noise effects in materials research.
Gryffin optimizes categorical variables in materials design, leveraging expert knowledge.
RG-VFM extends VFM to curved manifolds for better material and protein design.
The discovery of processes for the synthesis of new materials involves many decisions about process design, operation, and material properties. Experimentation is crucial but as complexity increases, exploration of variables can become impractical using traditional combinatorial approaches. We describe an iterative met…
We enhance autonomous materials research with problem-aware models.
The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic properties. Current development of such material systems are hindered by expensive expe…
New Bayesian optimization models for efficient material screening.
FlowLLM uses LLMs and flow matching to efficiently generate novel materials.
Microstructures of a material form the bridge linking processing conditions - which can be controlled, to the material property - which is the primary interest in engineering applications. Thus a critical task in material design is establishing the processing-structure relationship, which requires domain expertise and …
New algorithm improves materials discovery using max K-Armed Bandit.
Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural la…
Scalable GP model tackles big data, categorical factors, and multiple responses.
Discovering novel materials can be greatly accelerated by iterative machine learning-informed proposal of candidates---active learning. However, standard \emph{global-scope error} metrics for model quality are not predictive of discovery performance, and can be misleading. We introduce the notion of \emph{Pareto shell-…
A neural network and evolutionary algorithm framework designs nonlinear optical molecules.
New method refines model predictions as design evolves.
Robot science discovers new materials faster.
CGD improves diffusion models' out-of-distribution generalization.
Paper proposes a holistic optimization for civil structures considering uncertainties.
Paper tackles robust prediction of nuclear reactor materials under scarce data.
Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to optimize properties from molecular structures. On the other hand, inverse approa…
Microscopic (pore-scale) properties of porous media affect and often determine their macroscopic (continuum- or Darcy-scale) counterparts. Understanding the relationship between processes on these two scales is essential to both the derivation of macroscopic models of, e.g., transport phenomena in natural porous media,…
A new method optimizes material discovery by balancing exploration and exploitation.
A key phase in the bridge design process is the selection of the structural system. Due to budget and time constraints, engineers typically rely on engineering judgment and prior experience when selecting a structural system, often considering a limited range of design alternatives. The objective of this study was to e…
Materials discovery is crucial for making scientific advances in many domains. Collections of data from experiments and first-principle computations have spurred interest in applying machine learning methods to create predictive models capable of mapping from composition and crystal structures to materials properties. …
Design of printed circuit board (PCB) stack-up requires the consideration of characteristic impedance, insertion loss and crosstalk. As there are many parameters in a PCB stack-up design, the optimization of these parameters needs to be efficient and accurate. A less optimal stack-up would lead to expensive PCB materia…
Gradient-based training and pruning for radial basis function networks in materials physics.
Future advancement of engineering applications is dependent on design of novel materials with desired properties. Enormous size of known chemical space necessitates use of automated high throughput screening to search the desired material. The high throughput screening uses quantum chemistry calculations to predict mat…
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 accelerate this process by fitting data-driven models to experimental data as it is coll…
Deep RL optimizes processing paths to desired material structures.
Deep learning models enhance engineering design automation.
A neural network speeds up bond-associated peridynamics simulations.
Bayesian optimization identifies optimal alloy formulations.
BEACON optimizes discovery by efficiently finding novel behaviors.
Paper introduces ML tools for guided wave behaviour in composite materials.
New method improves multi-fidelity Bayesian optimization by accounting for local correlations and varying noise.
Designs chiral photonic structures using machine learning for efficient optical properties.
Classification methods based on sparse estimation have drawn much attention recently, due to their effectiveness in processing high-dimensional data such as images. In this paper, a method to improve the performance of a sparse representation classification (SRC) approach is proposed; it is then applied to the problem …