相关论文: AugLiChem: Data Augmentation Library of Chemical S…

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks…

Large Language Models (LLMs) have shown promise in assisting molecular property prediction tasks but often rely on human-crafted prompts and chain-of-thought templates. While recent advanced large reasoning models like DeepSeek-R1 employ…

Machine-learning (ML) techniques have revolutionized a host of research fields of chemical and materials science with accelerated, high-efficiency discoveries in design, synthesis, manufacturing, characterization and application of novel…

We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…

To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently…

Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional…

Machine learning (ML) models have been widely successful in the prediction of material properties. However, large labeled datasets required for training accurate ML models are elusive and computationally expensive to generate. Recent…

Chemical synthesis, as a foundational methodology in the creation of transformative molecules, exerts substantial influence across diverse sectors from life sciences to materials and energy. Current chemical synthesis practices emphasize…

Machine learning and Bayesian optimization (BO) algorithms can significantly accelerate the optimization of chemical reactions. Transfer learning can bolster the effectiveness of BO algorithms in low-data regimes by leveraging pre-existing…

Contemporary large language models (LLMs), such as GPT-4 and Llama, have harnessed extensive computational power and diverse text corpora to achieve remarkable proficiency in interpreting and generating domain-specific content, including…

Machine learning (ML) offers powerful methods for detecting and modeling associations often in data with large feature spaces and complex associations. Many useful tools/packages (e.g. scikit-learn) have been developed to make the various…

Machine learning has transformed material discovery for inorganic compounds and small molecules, yet polymers remain largely inaccessible to these methods. While data scarcity is often cited as the primary bottleneck, we demonstrate that…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics, and beyond. Integrating material structure data with…

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…

Accurate and comprehensive material databases extracted from research papers are crucial for materials science and engineering, but their development requires significant human effort. With large language models (LLMs) transforming the way…