Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM Agents

Bertscore: Evaluating text generation with bert

Original

Tianyi Zhang, Varsha Kishore, Felix Wu, Kilian Q Weinberger, and Yoav Artzi. 2019 · 1904

Earlier work this paper cites.

From the computer to the laboratory: materials discovery and design using first-principles calculations

Geoffroy Hautier, Anubhav Jain, and Shyue Ping Ong. 2012 · 2012

Earlier work this paper cites.

Commentary: The materials project: A materials genome approach to accelerating materials innovation

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen T. Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin Aslaug Persson. 2013 · 2013

Earlier work this paper cites.

Computational screening of all stoichiometric inorganic materials

Daniel W Davies, Keith T Butler, Adam J Jackson, Andrew Morris, Jarvist M Frost, Jonathan M Skelton, and Aron Walsh. 2016 · 2016

Earlier work this paper cites.

Materials discovery and design using machine learning

Yue Liu, Tianlu Zhao, Wangwei Ju, and Siqi Shi. 2017 · 2017

Earlier work this paper cites.

Structure prediction drives materials discovery

Artem R Oganov, Chris J Pickard, Qiang Zhu, and Richard J Needs. 2019 · 2019

Earlier work this paper cites.

3-d inorganic crystal structure generation and property prediction via representation learning

Callum J Court, Batuhan Yildirim, Apoorv Jain, and Jacqueline M Cole. 2020 · 2020

Earlier work this paper cites.

Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures

Teng Long, Nuno M Fortunato, Ingo Opahle, Yixuan Zhang, Ilias Samathrakis, Chen Shen, Oliver Gutfleisch, and Hongbin Zhang. 2021 · 2021

Earlier work this paper cites.

Crystal diffusion variational autoencoder for periodic material generation

Original

Tian Xie, Xiang Fu, Octavian-Eugen Ganea, Regina Barzilay, and Tommi Jaakkola. 2021 · 2021

Earlier work this paper cites.

A universal graph deep learning interatomic potential for the periodic table

Chi Chen and Shyue Ping Ong. 2022 · 2022

Earlier work this paper cites.

Scientific paper extractive summarization enhanced by citation graphs

Original

Xiuying Chen, Mingzhe Li, Shen Gao, Rui Yan, Xin Gao, and Xiangliang Zhang. 2022 · 2022

Earlier work this paper cites.

Atomic structure generation from reconstructing structural fingerprints

Victor Fung, Shuyi Jia, Jiaxin Zhang, Sirui Bi, Junqi Yin, and Panchapakesan Ganesh. 2022 · 2022

Earlier work this paper cites.

An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties

Zekun Ren, Siyu Isaac Parker Tian, Juhwan Noh, Felipe Oviedo, Guangzong Xing, Jiali Li, Qiaohao Liang, Ruiming Zhu, Armin G Aberle, Shijing Sun, et al. 2022 · 2022

Earlier work this paper cites.

Large language models encode clinical knowledge

Original

Karan Singhal, Shekoofeh Azizi, Tao Tu, S Sara Mahdavi, Jason Wei, Hyung Won Chung, Nathan Scales, Ajay Tanwani, Heather Cole-Lewis, Stephen Pfohl, et al. 2022 · 2022

Cited alongside, same era.

Galactica: A large language model for science

Original

Ross Taylor, Marcin Kardas, Guillem Cucurull, Thomas Scialom, Anthony Hartshorn, Elvis Saravia, Andrew Poulton, Viktor Kerkez, and Robert Stojnic. 2022 · 2022

Cited alongside, same era.

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Taicheng Guo, Bozhao Nan, Zhenwen Liang, Zhichun Guo, Nitesh Chawla, Olaf Wiest, Xiangliang Zhang, et al. 2023 · 2023

Cited alongside, same era.

Scaling deep learning for materials discovery

Amil Merchant, Simon Batzner, Samuel S Schoenholz, Muratahan Aykol, Gowoon Cheon, and Ekin Dogus Cubuk. 2023 · 2023

Cited alongside, same era.

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Later among the works it cites.

Openai o1 system card

Original

Aaron Jaech, Adam Kalai, Adam Lerer, Adam Richardson, Ahmed El-Kishky, Aiden Low, Alec Helyar, Aleksander Madry, Alex Beutel, Alex Carney, et al. 2024 · 2024

Later among the works it cites.

Llmatdesign: Autonomous materials discovery with large language models

Original

Shuyi Jia, Chao Zhang, and Victor Fung. 2024 · 2024

Later among the works it cites.

Chemical language modeling with structured state space sequence models

Rıza Özçelik, Sarah de Ruiter, Emanuele Criscuolo, and Francesca Grisoni. 2024 · 2024

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Sai Krishna Sirumalla, David Stephen Farina Jr, Zhuoran Qiao, Daniele Alessandro Di Cesare, Felipe Costas Farias, Michael Bernard O’Connor, Peter John Bygrave, Feizhi Ding, Thomas Dresselhaus, Marcelo Gomes Pereira de Lacerda, et al. 2024 · 2024