相关论文: From Molecules to Materials: Pre-training Large Ge…

Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…

Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling. Some methods…

Recent advances in machine learning (ML) methods have led to substantial improvement in materials property prediction against community benchmarks, but an excellent benchmark score may not imply good generalization of performance. Here we…

GNNs and chemical fingerprints are the predominant approaches to representing molecules for property prediction. However, in NLP, transformers have become the de-facto standard for representation learning thanks to their strong downstream…

Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search. It is due to the scarcity of training data in relevant transition…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

We introduce a novel continued pre-training method, MELT (MatEriaLs-aware continued pre-Training), specifically designed to efficiently adapt the pre-trained language models (PLMs) for materials science. Unlike previous adaptation…

Future AI-based studies in particle physics will likely start from a foundation model to accelerate training and enhance sensitivity. As a step towards a general-purpose foundation model for particle physics, we investigate whether the…

Pre-trained machine learning (ML) models have shown great performance for a wide range of applications, in particular in natural language processing (NLP) and computer vision (CV). Here, we study how pre-training could be used for…

Large Language Models (LLMs) exhibit strong general reasoning but struggle in molecular science due to the lack of explicit chemical priors in standard string representations. Current solutions face a fundamental dilemma. Training-based…

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

Large-scale pre-trained models (PTMs) such as BERT and GPT have recently achieved great success and become a milestone in the field of artificial intelligence (AI). Owing to sophisticated pre-training objectives and huge model parameters,…

Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here,…

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…

Adapting general large language models (LLMs) to specialized domains presents great challenges due to varied data distributions. This adaptation typically requires continual pre-training on massive domain-specific corpora to facilitate…

Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

For protein sequence datasets, unlabeled data has greatly outpaced labeled data due to the high cost of wet-lab characterization. Recent deep-learning approaches to protein prediction have shown that pre-training on unlabeled data can yield…

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In…