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The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process that is typically reserved for human experts.
Dislocations and cracks in anisotropic elasticity
AN Stroh · 1958
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Fast parallel algorithms for short-range molecular dynamics
Steve Plimpton · 1995
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Fatigue of materials
Subra Suresh · 1998
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Nudged elastic band method for finding minimum energy paths of transitions, 1998
G Mills, H Jonsson, KW Jacobsen, In BJ Berne, G Ciccotti, and DF Coker · 1998
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Graeme Henkelman, Blas P Uberuaga, and Hannes Jónsson · 2000
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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
Graeme Henkelman and Hannes Jónsson · 2000
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Hyperelasticity governs dynamic fracture at a critical length scale
Markus J Buehler, Farid F Abraham, and Huajian Gao · 2003
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Atomistic and continuum studies of crack-like diffusion wedges and associated dislocation mechanisms in thin films on substrates
Markus J Buehler, Alexander Hartmaier, and Huajian Gao · 2003
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Atomic plasticity: description and analysis of a one-billion atom simulation of ductile materials failure
Markus J Buehler, Alexander Hartmaier, Huajian Gao, Mark Duchaineau, and Farid F Abraham · 2004
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Hierarchical multi-scale modelling of plasticity of submicron thin metal films
Markus J Buehler, Alexander Hartmaier, and Huajian Gao · 2004
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Misfit-energy-increasing dislocations in vapor-deposited cofe/nife multilayers
XW Zhou, RA Johnson, and HNG Wadley · 2004
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Multiscale modeling of deformation in polycrystalline thin metal films on substrates
Alexander Hartmaier, Markus J Buehler, and Huajian Gao · 2005
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Structural relaxation made simple
Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, and Peter Gumbsch · 2006
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Multiscale modeling in advanced materials research: challenges, novel methods, and emerging applications
Juan J de Pablo and William A Curtin · 2007
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Generalized neural-network representation of high-dimensional potential-energy surfaces
Jörg Behler and Michele Parrinello · 2007
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Atomistic modeling of materials failure
Markus J Buehler · 2008
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A realistic molecular model of cement hydrates
Roland J-M Pellenq, Akihiro Kushima, Rouzbeh Shahsavari, Krystyn J Van Vliet, Markus J Buehler, Sidney Yip, and Franz-Josef Ulm · 2009
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Dislocation–obstacle interactions at the atomic level
DJ Bacon, Yu N Osetsky, and D Rodney · 2009
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Materials and mechanics for stretchable electronics
John A Rogers, Takao Someya, and Yonggang Huang · 2010
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Advanced materials for energy storage
Chang Liu, Feng Li, Lai-Peng Ma, and Hui-Ming Cheng · 2010
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Overview of constitutive laws, kinematics, homogenization and multiscale methods in crystal plasticity finite-element modeling: Theory, experiments, applications
Franz Roters, Philip Eisenlohr, Luc Hantcherli, Denny Dharmawan Tjahjanto, Thomas R Bieler, and Dierk Raabe · 2010
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Quantum effect on thermally activated glide of dislocations
Laurent Proville, David Rodney, and Mihai-Cosmin Marinica · 2012
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Ab initio investigation of the peierls potential of screw dislocations in bcc fe and w
Lisa Ventelon, François Willaime, Emmanuel Clouet, and David Rodney · 2013
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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 Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, et al · 2013
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Interatomic potentials for modelling radiation defects and dislocations in tungsten
Mihai-Cosmin Marinica, Lisa Ventelon, MR Gilbert, L Proville, SL Dudarev, J Marian, G Bencteux, and F Willaime · 2013
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Stress dependence of the peierls barrier of 1/2< 1 1 1> screw dislocations in bcc metals
R Gröger and V Vitek · 2013
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Exploration and development of high entropy alloys for structural applications
Daniel B Miracle, Jonathan D Miller, Oleg N Senkov, Christopher Woodward, Michael D Uchic, and Jaimie Tiley · 2014
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Ab initio modeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals
L Dezerald, Lisa Ventelon, E Clouet, C Denoual, David Rodney, and F Willaime · 2014
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Charting the complete elastic properties of inorganic crystalline compounds
Maarten De Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, Chaitanya Krishna Ande, Sybrand Van Der Zwaag, Jose J Plata, et al · 2015
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Mechanism and energetics of< c+ a> dislocation cross-slip in hcp metals
Zhaoxuan Wu and WA Curtin · 2016
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Moment tensor potentials: A class of systematically improvable interatomic potentials
Alexander V Shapeev · 2016
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Solute strengthening in random alloys
Céline Varvenne, Gerard Paul M Leyson, Maryam Ghazisaeidi, and William A Curtin · 2017
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Theory of dislocations
Peter M Anderson, John P Hirth, and Jens Lothe · 2017
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Neural network potential for al-mg-si alloys
Ryo Kobayashi, Daniele Giofré, Till Junge, Michele Ceriotti, and William A Curtin · 2017
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Attention is all you need
Ashish Vaswani, Noam Shazeer, Niki Parmar, Jakob Uszkoreit, Llion Jones, Aidan N Gomez, Łukasz Kaiser, and Illia Polosukhin · 2017
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Ab initio modeling of dislocation core properties in metals and semiconductors
David Rodney, L Ventelon, E Clouet, Laurent Pizzagalli, and F Willaime · 2017
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A critical review of high entropy alloys and related concepts
Daniel B Miracle and Oleg N Senkov · 2017
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Recent advances in the development of aerospace materials
Xuesong Zhang, Yongjun Chen, and Junling Hu · 2018
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Mechanistic origin and prediction of enhanced ductility in magnesium alloys
Zhaoxuan Wu, Rasool Ahmad, Binglun Yin, Stefanie Sandlöbes, and WA Curtin · 2018
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Screw dislocation structure and mobility in body centered cubic fe predicted by a gaussian approximation potential
Presto: Rapid protein mechanical strength prediction with an end-to-end deep learning model
Frank YC Liu, Bo Ni, and Markus J Buehler · 2022
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Emergent abilities of large language models
Jason Wei, Yi Tay, Rishi Bommasani, Colin Raffel, Barret Zoph, Sebastian Borgeaud, Dani Yogatama, Maarten Bosma, Denny Zhou, Donald Metzler, et al · 2022
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Theory-guided design of high-strength, high-melting point, ductile, low-density, single-phase bcc high entropy alloys
Y Rao, C Baruffi, A De Luca, C Leinenbach, and WA Curtin · 2022
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Predicting path-dependent diffusion barrier spectra in vast compositional space of multi-principal element alloys via convolutional neural networks
Zhao Fan, Bin Xing, and Penghui Cao · 2022
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The materials science behind sustainable metals and alloys
Dierk Raabe · 2023
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Francesco Maresca, Daniele Dragoni, Gábor Csányi, Nicola Marzari, and William A Curtin · 2018
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Atomistic modeling of fracture
Predrag Andric and William A Curtin · 2018
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Advanced carbon for flexible and wearable electronics
Chunya Wang, Kailun Xia, Huimin Wang, Xiaoping Liang, Zhe Yin, and Yingying Zhang · 2019
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Muscle-like fatigue-resistant hydrogels by mechanical training
Shaoting Lin, Ji Liu, Xinyue Liu, and Xuanhe Zhao · 2019
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Transition from source-to stress-controlled plasticity in nanotwinned materials below a softening temperature
Seyedeh Mohadeseh Taheri Mousavi, Haofei Zhou, Guijin Zou, and Huajian Gao · 2019
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Deep learning predicts path-dependent plasticity
Mojtaba Mozaffar, Ramin Bostanabad, W Chen, K Ehmann, Jian Cao, and MA Bessa · 2019
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High-entropy alloys
Easo P George, Dierk Raabe, and Robert O Ritchie · 2019
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Computational design and manufacturing of sustainable materials through first-principles and materiomics
Sabrina C Shen, Eesha Khare, Nicolas A Lee, Michael K Saad, David L Kaplan, and Markus J Buehler · 2023
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Scaling deep learning for materials discovery
Amil Merchant, Simon Batzner, Samuel S Schoenholz, Muratahan Aykol, Gowoon Cheon, and Ekin Dogus Cubuk · 2023
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A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials
Markus J Buehler · 2023
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Melm, a generative pretrained language modeling framework that solves forward and inverse mechanics problems
Markus J. Buehler · 2023
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Single-shot forward and inverse hierarchical architected materials design for nonlinear mechanical properties using an attention-diffusion model
Andrew J Lew and Markus J Buehler · 2023
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Modeling and design of heterogeneous hierarchical bioinspired spider web structures using deep learning and additive manufacturing
Wei Lu, Nic A Lee, and Markus J Buehler · 2023
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An interdisciplinary outlook on large language models for scientific research
James Boyko, Joseph Cohen, Nathan Fox, Maria Han Veiga, Jennifer I Li, Jing Liu, Bernardo Modenesi, Andreas H Rauch, Kenneth N Reid, Soumi Tribedi, et al · 2023
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Deep language models for interpretative and predictive materials science
Yiwen Hu and Markus J Buehler · 2023
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14 examples of how llms can transform materials science and chemistry: a reflection on a large language model hackathon
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D Bocarsly, Andres M Bran, Stefan Bringuier, L Catherine Brinson, Kamal Choudhary, Defne Circi, et al · 2023
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The rise and potential of large language model based agents: A survey, 2023
Zhiheng Xi, Wenxiang Chen, Xin Guo, Wei He, Yiwen Ding, Boyang Hong, Ming Zhang, Junzhe Wang, Senjie Jin, Enyu Zhou, Rui Zheng, Xiaoran Fan, Xiao Wang, Limao Xiong, Yuhao Zhou, Weiran Wang, Changhao Jiang, Yicheng Zou, Xiangyang Liu, Zhangyue Yin, Shihan Dou, Rongxiang Weng, Wensen Cheng, Qi Zhang, Wenjuan Qin, Yongyan Zheng, Xipeng Qiu, Xuanjing Huang, and Tao Gui · 2023
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Autogen: Enabling next-gen llm applications via multi-agent conversation framework
Qingyun Wu, Gagan Bansal, Jieyu Zhang, Yiran Wu, Shaokun Zhang, Erkang Zhu, Beibin Li, Li Jiang, Xiaoyun Zhang, and Chi Wang · 2023
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Forcegen: End-to-end de novo protein generation based on nonlinear mechanical unfolding responses using a language diffusion model
Bo Ni, David L Kaplan, and Markus J Buehler · 2024
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Generative modeling, design, and analysis of spider silk protein sequences for enhanced mechanical properties
Wei Lu, David L Kaplan, and Markus J Buehler · 2024
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Data-driven design for metamaterials and multiscale systems: A review
Doksoo Lee, Wei Chen, Liwei Wang, Yu-Chin Chan, and Wei Chen · 2024
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A survey on evaluation of large language models
Yupeng Chang, Xu Wang, Jindong Wang, Yuan Wu, Linyi Yang, Kaijie Zhu, Hao Chen, Xiaoyuan Yi, Cunxiang Wang, Yidong Wang, et al · 2024
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Bioinspiredllm: Conversational large language model for the mechanics of biological and bio-inspired materials
Rachel K Luu and Markus J Buehler · 2024
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Leveraging large language models for predictive chemistry
Kevin Maik Jablonka, Philippe Schwaller, Andres Ortega-Guerrero, and Berend Smit · 2024
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Mechgpt, a language-based strategy for mechanics and materials modeling that connects knowledge across scales, disciplines, and modalities
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Cephalo: Multi-modal vision-language models for bio-inspired materials analysis and design
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Mechagents: Large language model multi-agent collaborations can solve mechanics problems, generate new data, and integrate knowledge
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Generative retrieval-augmented ontologic graph and multiagent strategies for interpretive large language model-based materials design
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Protagents: protein discovery via large language model multi-agent collaborations combining physics and machine learning
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Augmenting large language models with chemistry tools
Andres M. Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D White, and Philippe Schwaller · 2024
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Molecular analysis and design using multimodal generative artificial intelligence via multi-agent modeling
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X-lora: Mixture of low-rank adapter experts, a flexible framework for large language models with applications in protein mechanics and molecular design
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Neural network for predicting peierls barrier spectrum and its influence on dislocation motion
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Learning from Nature to Achieve Material Sustainability: Generative AI for Rigorous Bio-inspired Materials Design
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