相关论文: Inverse Materials Design by Large Language Model-A…

Our main motivation is to propose an efficient approach to generate novel multi-element stable chemical compounds that can be used in real world applications. This task can be formulated as a combinatorial problem, and it takes many hours…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

Many existing conditional Generative Adversarial Networks (cGANs) are limited to conditioning on pre-defined and fixed class-level semantic labels or attributes. We propose an open set GAN architecture (OpenGAN) that is conditioned…

This paper investigates the performance of Large Language Models (LLMs) as generative optimizers for solving constrained multi-objective regression tasks, specifically within the challenging domain of inverse design (property-to-structure…

Generating qualitative responses has always been a challenge for human-computer dialogue systems. Existing dialogue systems generally derive from either retrieval-based or generative-based approaches, both of which have their own pros and…

Typical engineering design tasks require the effort to modify designs iteratively until they meet certain constraints, i.e., performance or attribute requirements. Past work has proposed ways to solve the inverse design problem, where…

Materials-by-design has been historically challenging due to complex process-microstructure-property relations. Conventional analytical or simulation-based approaches suffer from low accuracy or long computational time and poor…

Inverse design of optical multilayer stacks seeks to infer layer materials, thicknesses, and ordering from a desired target spectrum. It is a long-standing challenge due to the large design space and non-unique solutions. We introduce…

Inferring the latent variable generating a given test sample is a challenging problem in Generative Adversarial Networks (GANs). In this paper, we propose InvGAN - a novel framework for solving the inference problem in GANs, which involves…

Generative adversarial networks (GANs) learn a deep generative model that is able to synthesise novel, high-dimensional data samples. New data samples are synthesised by passing latent samples, drawn from a chosen prior distribution,…

Generative Adversarial Networks (GANs) have been shown to be powerful and flexible priors when solving inverse problems. One challenge of using them is overcoming representation error, the fundamental limitation of the network in…

The design of metamaterials which support unique optical responses is the basis for most thin-film nanophotonics applications. In practice this inverse design problem can be difficult to solve systematically due to the large design…

The versatility of large language models (LLMs) has been explored across various sectors, but their application in healthcare poses challenges, particularly in the domain of pharmaceutical contraindications where accurate and reliable…

Property prediction and inverse structural design of catalytic materials are typically modeled as two independent tasks: the former predicts target properties from given structures, whereas the latter generates candidate structures…

CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Deep learning has recently been applied to various research areas of design optimization. This study presents the need and effectiveness of adopting deep learning for generative design (or design exploration) research area. This work…

Deep generative models, such as generative adversarial networks (GANs), have been employed for $de~novo$ molecular generation in drug discovery. Most prior studies have utilized reinforcement learning (RL) algorithms, particularly Monte…