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Across scientific domains, generating new models or optimizing existing ones while meeting specific criteria is crucial.
The computerized construction of a matched sample
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Turab Lookman, Stephan Eidenbenz, Frank Alexander, and Cris Barnes · 2018
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Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer N Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, Ryan P Adams, and Alán Aspuru-Guzik · 2018
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Learning multimodal graph-to-graph translation for molecular optimization
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Recent advances and applications of machine learning in solid-state materials science
Jonathan Schmidt, Mário RG Marques, Silvana Botti, and Miguel AL Marques · 2019
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A model to search for synthesizable molecules
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Applications of machine learning in drug discovery and development
Jessica Vamathevan, Dominic Clark, Paul Czodrowski, Ian Dunham, Edgardo Ferran, George Lee, Bin Li, Anant Madabhushi, Parantu Shah, Michaela Spitzer, et al · 2019
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Jordan Hoffmann, Yohai Bar-Sinai, Lisa M Lee, Jovana Andrejevic, Shruti Mishra, Shmuel M Rubinstein, and Chris H Rycroft · 2019
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Conditioning by adaptive sampling for robust design
David Brookes, Hahnbeom Park, and Jennifer Listgarten · 2019
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Implications of additivity and nonadditivity for machine learning and deep learning models in drug design
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Exposing the limitations of molecular machine learning with activity cliffs
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Neural score matching for high-dimensional causal inference
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Constrained bayesian optimization for automatic chemical design using variational autoencoders
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Cooperation of thin-airfoil theory and deep learning for a compact airfoil shape parameterization
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Aeroacoustic airfoil shape optimization enhanced by autoencoders
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Improving antibody affinity using laboratory data with language model guided design
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Machine learning optimization of candidate antibody yields highly diverse sub-nanomolar affinity antibody libraries
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Deep learning for low-data drug discovery: hurdles and opportunities
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