相关论文: Invariant Tokenization of Crystalline Materials fo…

Although Seq2Seq models for table-to-text generation have achieved remarkable progress, modeling table representation in one dimension is inadequate. This is because (1) the table consists of multiple rows and columns, which means that…

Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward…

Large language models have demonstrated remarkable reasoning capabilities across diverse natural language tasks. However, comparable breakthroughs in scientific discovery are more limited, because understanding complex physical phenomena…

Crystal property prediction is a crucial aspect of developing novel materials. However, there are two technical challenges to be addressed for speeding up the investigation of crystals. First, labeling crystal properties is intrinsically…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…

Previous work in slogan generation focused on utilising slogan skeletons mined from existing slogans. While some generated slogans can be catchy, they are often not coherent with the company's focus or style across their marketing…

Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…

Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively…

Accessing the synthesizability of crystal structures is pivotal for advancing the practical application of theoretical material structures designed by machine learning or high-throughput screening. However, a significant gap exists between…

We present COD3S, a novel method for generating semantically diverse sentences using neural sequence-to-sequence (seq2seq) models. Conditioned on an input, seq2seq models typically produce semantically and syntactically homogeneous sets of…

Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on…

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…

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior…

Text-to-3D generation from a single-view image is a popular but challenging task in 3D vision. Although numerous methods have been proposed, existing works still suffer from the inconsistency issues, including 1) semantic inconsistency, 2)…

Generative machine learning (ML) models hold great promise for accelerating materials discovery through the inverse design of inorganic crystals, enabling an unprecedented exploration of chemical space. Yet, the lack of standardized…

Diffusion model, a new generative modelling paradigm, has achieved great success in image, audio, and video generation. However, considering the discrete categorical nature of text, it is not trivial to extend continuous diffusion models to…

Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…

Conditional set generation learns a mapping from an input sequence of tokens to a set. Several NLP tasks, such as entity typing and dialogue emotion tagging, are instances of set generation. Seq2Seq models, a popular choice for set…

Large Language Models (LLMs) have revolutionised the field of Natural Language Processing (NLP) and have achieved state-of-the-art performance in practically every task in this field. However, the prevalent approach used in text generation,…