相关论文: Recent Breakthrough in AI-Driven Materials Science…

Significant advances have been made in predicting new topological materials using high-throughput empirical descriptors or symmetry-based indicators. To date, these approaches have been applied to materials in existing databases, and are…

We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic…

Magnetism is a very fascinating and dynamic field. Especially in the last 30 years it has experienced many major advances in the full range from novel fundamental phenomena to new products. Applications such as hard disk drives and magnetic…

Organic chemistry is undergoing a major paradigm shift, moving from a labor-intensive approach to a new era dominated by automation and artificial intelligence (AI). This transformative shift is being driven by technological advances, the…

Generative models and machine learning promise accelerated material discovery in MOFs for CO2 capture and water harvesting but face significant challenges navigating vast chemical spaces while ensuring synthetizability. Here, we present…

Many sciences have made significant breakthroughs by adopting online tools that help organize, structure and mine information that is too detailed to be printed in journals. In this paper, we introduce OpenML, a place for machine learning…

Geo-neutrinos, electron antineutrinos from natural radioactive decays inside the Earth, bring to the surface unique information about our planet. The new techniques in neutrino detection opened a door into a completely new…

This paper studies the impact of artificial intelligence on innovation, exploiting the randomized introduction of a new materials discovery technology to 1,018 scientists in the R&D lab of a large U.S. firm. AI-assisted researchers discover…

Grasp learning has become an exciting and important topic in robotics. Just a few years ago, the problem of grasping novel objects from unstructured piles of clutter was considered a serious research challenge. Now, it is a capability that…

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

Data-centric materials science is changing how materials are discovered, optimized, manufactured, and qualified, yet many deployment-limiting materials problems still depend on experimental, processing-rich, device-level, and field-relevant…

With the growing availability of data within various scientific domains, generative models hold enormous potential to accelerate scientific discovery. They harness powerful representations learned from datasets to speed up the formulation…

Artificial intelligence (AI) is rapidly emerging as an enabling tool for solving various complex materials design problems. This paper aims to review recent advances in AI-driven materials-by-design and their applications to energetic…

The expansion of programmatically-accessible materials data has cultivated opportunities for data-driven approaches. Highly-automated frameworks like AFLOW not only manage the generation, storage, and dissemination of materials data, but…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material properties, yet they often struggle to capture many-body interactions and require extensive manual feature engineering. Here, we present EOSnet (Embedded…

The rapid growth of molecular foundation models and large language models has encouraged a scale centred view of AI in drug discovery, in which larger pretrained models are expected to supersede compact cheminformatics models and graph…

The small world of matter is getting smaller and smaller. Nano sciences in recent years had huge developments allowing nanotechnologies to take enormous steps in the development of materials and processes. Numerous applications in a wide…

Despite the wealth of single-cell multi-omics data, it remains challenging to predict the consequences of novel genetic and chemical perturbations in the human body. It requires knowledge of molecular interactions at all biological levels,…

Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although…

Characterizing materials with electron micrographs poses significant challenges for automated labeling due to the complex nature of nanomaterial structures. To address this, we introduce a fully automated, end-to-end pipeline that leverages…