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Explaining and avoiding failures modes in goal-directed generation
Maxime Langevin, Rodolphe Vuilleumier, and Marc Bianciotto (2021) Highlighted by Jan JensenFigure 1 from the paper. (c) the authors 2021. Reproduced in the CC-BY-NC licenseWhen you use search...
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Quantum harmonic free energies for biomolecules and nanomaterials
Alec F. White, Chenghan Li, and Garnet Kin-Lic Chan (2021)Highlighted by Jan JensenFigure 2 from the paper. (c) The authors. Reproduced under the CC-BY license.This paper describes a method by which...
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Pushing the frontiers of density functionals by solving the fractional...
James Kirkpatrick, Brendan McMorrow, David H. P. Turban, Alexander L. Gaunt, James S. Spencer, Alexander G. D. G. Matthews, Annette Obika, Louis Thiry, Meire Fortunato, David Pfau, Lara Román...
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Machine learning potentials always extrapolate, it does not matter.
Claudio Zeni, Andrea Anelli, Aldo Glielmo, and Kevin Rossi (2021)Highlighted by Jan JensenThe Convex Hull (blue line) encloses the blue points. It maximises the area while minimising the...
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Findings hits among billions of molecules
Assaf Alon, Jiankun Lyu, Joao M. Braz, Tia A. Tummino, Veronica Craik, Matthew J. O’Meara, Chase M. Webb, Dmytro S. Radchenko, Yurii S. Moroz, Xi-Ping Huang, Yongfeng Liu, Bryan L. Roth, John J. Irwin,...
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Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A...
Wiktor Beker, RafałRoszak, Agnieszka Wołos, Nicholas H. Angello, Vandana Rathore, Martin D. Burke, and Bartosz A. Grzybowski (2022)Highlighted by Jan JensenWhat do you infer from this quote from the...
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Pairwise Difference Regression: A Machine Learning Meta-algorithm for...
Michael Tynes, Wenhao Gao, Daniel J. Burrill, Enrique R. Batista, Danny Perez, Ping Yang, and Nicholas Lubbers (2021)Highlighted by Jan JensenTOC picture from the paper (c) 2021 ACSThis paper tries to...
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Computer-designed repurposing of chemical wastes into drugs
Agnieszka Wołos, Dominik Koszelewski, Rafał Roszak, Sara Szymkuć, Martyna Moskal, Ryszard Ostaszewski, Brenden T. Herrera, Josef M. Maier, Gordon Brezicki, Jonathon Samuel, Justin A. M. Lummiss, D....
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Deep Learning Metal Complex Properties with Natural Quantum Graphs
Hannes Kneiding, Ruslan Lukin, David Balcells (2022)Highlighted by Jan JensenFigure 2 from the paper (c) The authors. Reproduced under the CC-BY-NC-ND 4.0 licenseWhile there's been a huge amount of ML...
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Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization
Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley (2022)Highlighted by Jan JensenFigure 1 from the paper. (c) The authors 2022. Reproduced under the CC-BY license.The development of generative models...
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Is there evidence for exponential quantum advantage in quantum chemistry?
Seunghoon Lee, Joonho Lee, Huanchen Zhai, Yu Tong, Alexander M. Dalzell, Ashutosh Kumar, Phillip Helms, Johnnie Gray, Zhi-Hao Cui, Wenyuan Liu, Michael Kastoryano, Ryan Babbush, John Preskill, David R....
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Active Learning for Small Molecule pKa Regression; a Long Way To Go
Paul G. Francoeur, Daniel Peñaherrera, and David R. Koes (2022)Highlighted by Jan JensenParts of Figures 5 and 6. (c) The authors 2022. Reproduced under the CC-BY licenceOne approach to active learning...
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Semiempirical Hamiltonians learned from data can have accuracy comparable to...
Frank Hu, Francis He, David J. Yaron (2022) Highlighted by Jan JensenFigure 7 from the paper. (c) The authors 2022. Reproduced under the BY-NC-ND licenceThis paper uses ML techniques and algorithms...
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Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of...
Alessandra Toniato, Jan P. Unsleber, Alain C. Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, and Markus Reiher (2022)Highlighted by Jan JensenPart of Figure 7 from the paper. (c) The authors...
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On the potentially transformative role of auxiliary-field quantum Monte Carlo...
James Shee, John L. Weber, David R. Reichman, Richard A. Friesner, and Shiwei Zhang (2022)Highlighted by Jan JensenFigure 1 from this paper. (c) the authorsThis paper highlights a big problem in the...
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Machine-Learning-Guided Discovery of Electrochemical Reactions
Andrew F. Zahrt, Yiming Mo, Kakasaheb Y. Nandiwale, Ron Shprints, Esther Heid, and Klavs F. Jensen (2022)Highlighted by Jan JensenDerek Lowe has highlighted the chemical aspects of this work already,...
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Prediction of High-Yielding Single-Step or Cascade Pericyclic Reactions for...
Tsuyoshi Mita, Hideaki Takano, Hiroki Hayashi, Wataru Kanna, Yu Harabuchi, K. N. Houk, and Satoshi Maeda (2022)Highlighted by Jan JensenThis paper has been on my to-do list for a while, but Derek Lowe...
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eChem: A Notebook Exploration of Quantum Chemistry
Thomas Fransson, Mickael G. Delcey, Iulia Emilia Brumboiu, Manuel Hodecker, Xin Li, Zilvinas Rinkevicius, Andreas Dreuw, Young Min Rhee, and Patrick Norman (2023)Highlighted by Jan JenseneChem is an...
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Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient...
Wataru Matsuoka, Yu Harabuchi, and Satoshi Maeda (2023)Highlighted by Jan JensenThis perspective shows how an old computational tool can be adapted to serve a new purpose. When I started in compchem...
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Seeing is Believing: Brain-Inspired Modular Training for Mechanistic...
Ziming Liu, Eric Gan, Max Tegmark (2023)Highlighted by Jan JensenAdapted from Figures 1 and 3 in the paper. (c) 2023 the authors While this fascinating paper is not about chemistry it could easily be...
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