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Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry.
ZeRO: Memory Optimizations Toward Training Trillion Parameter Models
Rajbhandari, S.; Rasley, J.; Ruwase, O.; and He, Y. 2020 · 1910
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MolScribe: Robust Molecular Structure Recognition with Image-to-Graph Generation
Qian, Y.; Guo, J.; Tu, Z.; Li, Z.; CW, C.; and R, B. 2023b · 1934
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
Weininger, D. 1988 · 1988
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Personal Experience with Four Kinds of Chemical Structure Drawing Software: Review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch
Li, Z.; Wan, H.; Shi, Y.; and Ouyang, P. 2004 · 2004
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Optical structure recognition software to recover chemical information: OSRA, an open source solution
IV Filippov, M. N. 2009 · 2009
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An image is worth 16x16 words: Transformers for image recognition at scale
Dosovitskiy, A.; Beyer, L.; Kolesnikov, A.; Weissenborn, D.; Zhai, X.; Unterthiner, T.; Dehghani, M.; Minderer, M.; Heigold, G.; Gelly, S.; et al. 2020 · 2010
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ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction
Seyone Chithrananda, B. R., Gabriel Grand. 2020 · 2010
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Nomenclature of Organic Chemistry
Favre, H. A.; and Powell, W. H. 2013 · 2013
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RDKit: Open-source cheminformatics. Release 2014.03.1
Landrum, G. A. 2014 · 2014
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Decoupled weight decay regularization
Loshchilov, I.; and Hutter, F. 2017 · 2017
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Molecular Structure Extraction from Documents Using Deep Learning
Joshua, S.; Kyle, M.; Robert, A.; and Carolyn, M. 2019 · 2019
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DECIMER: towards deep learning for chemical image recognition
K Rajan, C. S., A Zielesny. 2020 · 2020
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ChemGrapher: optical graph recognition of chemical compounds by deep learning
M, O.; A, A.; Y, M.; and J, S. 2020 · 2020
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Deepspeed: System optimizations enable training deep learning models with over 100 billion parameters
Rasley, J.; Rajbhandari, S.; Ruwase, O.; and He, Y. 2020 · 2020
Earlier work this paper cites.
A Tool for Automated Extraction of Information from Chemical Reaction Schemes
DM Wilary, J. C. 2021 · 2021
Cited alongside, same era.
LoRA: Low-Rank Adaptation of Large Language Models
Hu, E. J.; Wallis, P.; Allen-Zhu, Z.; Li, Y.; Wang, S.; Wang, L.; Chen, W.; et al. 2021 · 2021
Cited alongside, same era.
DECIMER 1.0: deep learning for chemical image recognition using transformers
Rajan, K.; Zielesny, A.; and Steinbeck, C. 2021 · 2021
Cited alongside, same era.
RanDepict: Random chemical structure depiction generator
Brinkhaus, H. O.; Rajan, K.; Zielesny, A.; and Steinbeck, C. 2022 · 2022
Cited alongside, same era.
Learn to explain: Multimodal reasoning via thought chains for science question answering
Lu, P.; Mishra, S.; Xia, T.; Qiu, L.; Chang, K.-W.; Zhu, S.-C.; Tafjord, O.; Clark, P.; and Kalyan, A. 2022 · 2022
Cited alongside, same era.
DECIMER - Hand-drawn molecule images dataset
Structured information extraction from scientific text with large language models
Dagdelen, J.; Dunn, A.; Lee, S.; Walker, N.; Rosen, A. S.; Ceder, G.; Persson, K. A.; and Jain, A. 2024 · 2024
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Leveraging large language models for predictive chemistry
Jablonka, K. M.; Schwaller, P.; Ortega-Guerrero, A.; and Smit, B. 2024 · 2024
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Llava-next: Improved reasoning, ocr, and world knowledge
Liu, H.; Li, C.; Li, Y.; Li, B.; Zhang, Y.; Shen, S.; and Lee, Y. J. 2024 · 2024
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Augmenting large language models with chemistry tools
M. Bran, A.; Cox, S.; Schilter, O.; Baldassari, C.; White, A. D.; and Schwaller, P. 2024 · 2024
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USPTO-50K (raw)
Maziarz, K. 2024 · 2024
Closest in time.
Mm1: Methods, analysis & insights from multimodal llm pre-training
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Brinkhaus, H. O.; Zielesny, A.; Steinbeck, C.; and Rajan, K. 2023 · 2023
Cited alongside, same era.
Sharegpt4v: Improving large multi-modal models with better captions
Chen, L.; Li, J.; Dong, X.; Zhang, P.; He, C.; Wang, J.; Zhao, F.; and Lin, D. 2023 · 2023
Cited alongside, same era.
Llama-adapter v2: Parameter-efficient visual instruction model
Gao, P.; Han, J.; Zhang, R.; Lin, Z.; Geng, S.; Zhou, A.; Zhang, W.; Lu, P.; He, C.; Yue, X.; et al. 2023 · 2023
Cited alongside, same era.
Visual Instruction Tuning
Liu, H.; Li, C.; Wu, Q.; and Lee, Y. J. 2023 · 2023
Cited alongside, same era.
BioMedGPT: Open Multimodal Generative Pre-trained Transformer for BioMedicine
Luo, Y.; Zhang, J.; Fan, S.; Yang, K.; Wu, Y.; Qiao, M.; and Nie, Z. 2023 · 2023
Cited alongside, same era.
Gpt-4v(ision) system card
OpenAI. 2023 · 2023
Cited alongside, same era.
Gemini: a family of highly capable multimodal models
Team, G.; Anil, R.; Borgeaud, S.; Wu, Y.; Alayrac, J.-B.; Yu, J.; Soricut, R.; Schalkwyk, J.; Dai, A. M.; Hauth, A.; et al. 2023 · 2023
Cited alongside, same era.
McKinzie, B.; Gan, Z.; Fauconnier, J.-P.; Dodge, S.; Zhang, B.; Dufter, P.; Shah, D.; Du, X.; Peng, F.; Weers, F.; et al. 2024 · 2024
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Are large language models superhuman chemists?
Mirza, A.; Alampara, N.; Kunchapu, S.; Emoekabu, B.; Krishnan, A.; Wilhelmi, M.; Okereke, M.; Eberhardt, J.; Elahi, A. M.; Greiner, M.; et al. 2024 · 2024
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The organic division launches a new organic chemistry data website
Myers, B. 2024 · 2024
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Gemini 1.5: Unlocking multimodal understanding across millions of tokens of context
Reid, M.; Savinov, N.; Teplyashin, D.; Lepikhin, D.; Lillicrap, T.; Alayrac, J.-b.; Soricut, R.; Lazaridou, A.; Firat, O.; Schrittwieser, J.; et al. 2024 · 2024
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Yang, A.; Yang, B.; Hui, B.; Zheng, B.; Yu, B.; Zhou, C.; Li, C.; Li, C.; Liu, D.; Huang, F.; et al. 2024 · 2024
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Yi: Open foundation models by 01. ai
Young, A.; Chen, B.; Li, C.; Huang, C.; Zhang, G.; Zhang, G.; Li, H.; Zhu, J.; Chen, J.; Chang, J.; et al. 2024 · 2024
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PEaCE: A Chemistry-Oriented Dataset for Optical Character Recognition on Scientific Documents
Zhang, N.; Heaton, C.; Okonsky, S. T.; Mitra, P.; and Toraman, H. E. 2024b · 2024
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ChemDFM: Dialogue Foundation Model for Chemistry
Zhao, Z.; Ma, D.; Chen, L.; Sun, L.; Li, Z.; Xu, H.; Zhu, Z.; Zhu, S.; Fan, S.; Shen, G.; Chen, X.; and Yu, K. 2024 · 2024
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ChemSchematicResolver: A toolkit to decode 2D chemical diagrams with labels and R-groups into annotated chemical named entities
EJ Beard, J. C. 2020 · 2072
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