论文标题

使用生成工具包加速材料设计,以进行科学发现

Accelerating Material Design with the Generative Toolkit for Scientific Discovery

论文作者

Manica, Matteo, Born, Jannis, Cadow, Joris, Christofidellis, Dimitrios, Dave, Ashish, Clarke, Dean, Teukam, Yves Gaetan Nana, Giannone, Giorgio, Hoffman, Samuel C., Buchan, Matthew, Chenthamarakshan, Vijil, Donovan, Timothy, Hsu, Hsiang Han, Zipoli, Federico, Schilter, Oliver, Kishimoto, Akihiro, Hamada, Lisa, Padhi, Inkit, Wehden, Karl, McHugh, Lauren, Khrabrov, Alexy, Das, Payel, Takeda, Seiji, Smith, John R.

论文摘要

随着各种科学领域中数据的不断增长,生成模型具有巨大的加速科学发现潜力。他们利用从数据集中学到的强大表示形式来加快新颖假设的表述,并有可能广泛影响材料发现。我们介绍了科学发现的生成工具包(GT4SD)。这个可扩展的开源库使科学家,开发人员和研究人员能够培训和使用最先进的生成模型来加速专注于材料设计的科学发现。

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 of novel hypotheses with the potential to impact material discovery broadly. We present the Generative Toolkit for Scientific Discovery (GT4SD). This extensible open-source library enables scientists, developers, and researchers to train and use state-of-the-art generative models to accelerate scientific discovery focused on material design.

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