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

Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer,…

Domain-Adaptive Pre-training (DAP) has recently gained attention for its effectiveness in fine-tuning pre-trained models. Building on this, continual DAP has been explored to develop pre-trained models capable of incrementally incorporating…

Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…

Fine-tuning pre-trained large language models (LLMs) on a diverse array of tasks has become a common approach for building models that can solve various natural language processing (NLP) tasks. However, where and to what extent these models…

The performance of large language models (LLMs) is significantly affected by the quality and composition of their pre-training data, which is inherently diverse, spanning various languages, sources, and topics. Effectively integrating these…

Adaptive learning aims to stimulate and meet the needs of individual learners, which requires sophisticated system-level coordination of diverse tasks, including modeling learning resources, estimating student states, and making…

Molecular property prediction is a crucial foundation for drug discovery. In recent years, pre-trained deep learning models have been widely applied to this task. Some approaches that incorporate prior biological domain knowledge into the…

Advances in machine learning (ML) techniques have enabled the development of interatomic potentials that promise both the accuracy of first principles methods and the low-cost, linear scaling, and parallel efficiency of empirical…

Large language models (LLMs) bear promise as a fast and accurate material modeling paradigm for evaluation, analysis, and design. Their vast number of trainable parameters necessitates a wealth of data to achieve accuracy and mitigate…

Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning algorithms have been shown to be an…

Adapting general multimodal large language models (MLLMs) to specific domains, such as scientific and industrial fields, is highly significant in promoting their practical applications. This paper systematically investigates domain…

Domain adaptation for large neural language models (NLMs) is coupled with massive amounts of unstructured data in the pretraining phase. In this study, however, we show that pretrained NLMs learn in-domain information more effectively and…

Chemical pretrained models, sometimes referred to as foundation models, are receiving considerable interest for drug discovery applications. The general chemical knowledge extracted from self-supervised training has the potential to improve…

Unsupervised multitask pre-training has been the critical method behind the recent success of language models (LMs). However, supervised multitask learning still holds significant promise, as scaling it in the post-training stage trends…

Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train a universal…

In recent years, Large Language Models (LLMs) have emerged as a prominent area of interest across various research domains, including Process Mining (PM). Current applications in PM have predominantly centered on prompt engineering…

Machine learning interatomic potentials (MLIPs) are changing atomistic simulations in the field of chemistry and materials science. However, constructing a single universal MLIP that can accurately model molecular and crystalline systems…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability of the MLFF model for predictive molecular simulations.…

Reliable predictions of the behaviour of chemical systems are essential across many industries, from nanoscale engineering over validation of advanced materials to nanotoxicity assessment in health and medicine. For the future we therefore…