相关论文: Image-driven discriminative and generative machine…

In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent success of graph neural networks for learning molecular…

We consider the problem of binary image generation with given properties. This problem arises in a number of practical applications, including generation of artificial porous medium for an electrode of lithium-ion batteries, for composed…

Magnesium alloys are emerging as promising alternatives to traditional orthopedic implant materials thanks to their biodegradability, biocompatibility, and impressive mechanical characteristics. However, their rapid in-vivo degradation…

This paper puts forward an integrated microstructure design methodology that replaces the common existing design approaches: 1) reconstruction of microstructures, 2) analyzing and quantifying material properties, and 3) inverse design of…

The generative adversarial network (GAN) is one of the most widely used deep generative models for synthesizing high-quality images with the same statistics as the training set. Finite element method (FEM) based property prediction often…

Restricted Boltzmann Machines are generative models that consist of a layer of hidden variables connected to another layer of visible units, and they are used to model the distribution over visible variables. In order to gain a higher…

Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…

Inferring transient molecular structural dynamics from diffraction data is an ambiguous task that often requires different approximation methods. In this paper we present an attempt to tackle this problem using machine learning. While most…

It is important to develop sustainable processes in materials science and manufacturing that are environmentally friendly. AI can play a significant role in decision support here as evident from our earlier research leading to tools…

Gaussian process regression machine learning with a physically-informed kernel is used to model the phase compositions of nickel-base superalloys. The model delivers good predictions for laboratory and commercial superalloys, with $R^2>0.8$…

Finding quantitative descriptors representing the microstructural features of a given material is an ongoing research area in the paradigm of Materials-by-Design. Historically, microstructural analysis mostly relies on qualitative…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Convolutional neural networks are increasingly being used to analyze and classify material microstructures, motivated by the possibility that they will be able to identify relevant microstructural features more efficiently and impartially…

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…

Additively manufactured metals exhibit heterogeneous microstructure which dictates their material and failure properties. Experimental microstructural characterization techniques generate a large amount of data that requires expensive…

This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…

We present a conditional generative model to learn variation in cell and nuclear morphology and the location of subcellular structures from microscopy images. Our model generalizes to a wide range of subcellular localization and allows for…

Drawing inspiration from the achievements of natural language processing, we adopt self-supervised learning and utilize an equivariant graph neural network to develop a unified platform designed for training generative models capable of…

Friction Stir Welding is a robust joining process, and numerous AI-based algorithms are being developed in this field to enhance mechanical and microstructure properties. Convolutional Neural Networks (CNNs) are Artificial Neural Networks…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…