相关论文: MolSets: Molecular Graph Deep Sets Learning for Mi…

Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…

In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…

Prediction of solubility has been a complex and challenging physiochemical problem that has tremendous implications in the chemical and pharmaceutical industry. Recent advancements in machine learning methods have provided great scope for…

In this work, we benchmark three leading Machine Learning (ML) frameworks-MODNet, CrabNet, and a random forest model based on Magpie feature-for predicting properties of battery electrode materials using the Materials Project Battery…

Machine-learning (ML) models in polymer science typically treat a polymer as a single, perfectly defined molecular graph, even though real materials consist of stochastic ensembles of chains with distributed lengths. This mismatch between…

The development of novel pharmaceuticals represents a significant challenge in modern science, with substantial costs and time investments. Deep generative models have emerged as promising tools for accelerating drug discovery by…

Small molecules are essential to drug discovery, and graph-language models hold promise for learning molecular properties and functions from text. However, existing molecule-text datasets are limited in scale and informativeness,…

Molecule design is a fundamental problem in molecular science and has critical applications in a variety of areas, such as drug discovery, material science, etc. However, due to the large searching space, it is impossible for human experts…

Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning,…

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

The combination of high-throughput experimentation techniques and machine learning (ML) has recently ushered in a new era of accelerated material discovery, enabling the identification of materials with cutting-edge properties. However, the…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

Graph deep learning models, which incorporate a natural inductive bias for a collection of atoms, are of immense interest in materials science and chemistry. Here, we introduce the Materials Graph Library (MatGL), an open-source graph deep…

Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…

Machine learning techniques paired with the availability of massive datasets dramatically enhance our ability to explore the chemical compound space by providing fast and accurate predictions of molecular properties. However, learning on…

Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…

Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable…

Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work,…

Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely adopted due to the discrete nature of 2D molecular graphs,…