Computational Chemistry Highlights

Michael A. Skinnider (2024) Highlighted by Jan Jensen Figure 3c from the paper. (c) The author. Reproduced under the CC-BY License Language models (LMs) don't always produce valid SMILES...

http://www.compchemhighlights.org/2024/04/invalid-smiles-are-beneficial-rather.html

Philipp M. Pflüger, Marius Kühnemund, Felix Katzenburg, Herbert Kuchen, and Frank Glorius (2024) Highlighted by Jan Jensen Parts of Figures 2 and 6 combined. (c) 2024 Elsevier, Inc This ...

http://www.compchemhighlights.org/2024/03/an-evolutionary-algorithm-for.html

Jason D. Shields, Rachel Howells, Gillian Lamont, Yin Leilei, Andrew Madin, Christopher E. Reimann, Hadi Rezaei, Tristan Reuillon, Bryony Smith, Clare Thomson, Yuting Zhengc and Robert E. Ziegler...

http://www.compchemhighlights.org/2024/02/aizynth-impact-on-medicinal-chemistry.html

Thijs Stuyver (2024) Highlighted by Jan Jensen Figure 2 from the paper. (c) the author 2024 reproduced under the CC-BY-NC-ND licence This paper caught my eye for several reasons. It's an o...

http://www.compchemhighlights.org/2024/01/ts-tools-rapid-and-automated.html

Chenru Duan, Yuanqi Du, Haojun Jia, and Heather J. Kulik (2023) Highlighted by Jan Jensen Part of Figure 1 from the paper.  As anyone who has tried it will know, finding TSs is one of t...

http://www.compchemhighlights.org/2023/12/accurate-transition-state-generation.html

Federico Zipoli, Carlo Baldassari, Matteo Manica, Jannis Born, and Teodoro Laino (2023) Highlighted by Jan Jensen Part of Figure 10 from the paper. (c) The authors 2023. Reproduced under the ...

http://www.compchemhighlights.org/2023/11/growing-strings-in-chemical-reaction.html

Daniel Vella and Jean-Paul Ebejer (2023) Highlighted by Jan Jensen TOC graphic from the article This paper is an update and expansion to this seminal paper by Pande and co-workers (you s...

http://www.compchemhighlights.org/2023/10/few-shot-learning-for-low-data-drug.html

Ryo Tamura, Kei Terayama, Masato Sumita, and Koji Tsuda (2023) Highlighted by Jan Jensen Figure 1 from the paper. (c) APS 2023. Reproduced under the CC-BY license. One of the main challe...

http://www.compchemhighlights.org/2023/09/ranking-pareto-optimal-solutions-based.html

Julian A. Hueffel, Theresa Sperger, Ignacio Funes-Ardoiz, Jas S. Ward, Kari Rissanen, Franziska Schoenebeck (2021 ) Highlighted by Jan Jensen Figure 1 from the paper. (c) 2021 the authors. ...

http://www.compchemhighlights.org/2023/08/accelerated-dinuclear-palladium.html

Prudencio Tossou, Cas Wognum, Michael Craig, Hadrien Mary, Emmanuel Noutahi (2023) Highlighted by Jan Jensen Part of Figure 1 from this report Why do ML models perform much worse differ...

http://www.compchemhighlights.org/2023/07/real-world-molecular-out-of.html

Hannes Kneiding, Ainara Nova, David Balcells (2023) Highlighted by Jan Jensen Figure 5 from the paper. (c) 2023 the authors. Reproduced under the CC BY ND license The authors show that an...

http://www.compchemhighlights.org/2023/06/evolutionary-multiobjective.html

Ziming Liu, Eric Gan, Max Tegmark (2023) Highlighted by Jan Jensen Adapted from Figures 1 and 3 in the paper. (c) 2023 the authors  While this fascinating paper is not about chemistry...

http://www.compchemhighlights.org/2023/05/seeing-is-believing-brain-inspired.html

Wataru Matsuoka, Yu Harabuchi, and Satoshi Maeda (2023) Highlighted by Jan Jensen This perspective shows how an old computational tool can be adapted to serve a new purpose. When I started...

http://www.compchemhighlights.org/2023/04/virtual-ligand-strategy-in-transition.html

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 Jensen ...

http://www.compchemhighlights.org/2023/03/echem-notebook-exploration-of-quantum.html

Tsuyoshi Mita, Hideaki Takano, Hiroki Hayashi, Wataru Kanna, Yu Harabuchi, K. N. Houk, and Satoshi Maeda (2022) Highlighted by Jan Jensen This paper has been on my to-do list for a while,...

http://www.compchemhighlights.org/2023/02/prediction-of-high-yielding-single-step.html

Andrew F. Zahrt, Yiming Mo, Kakasaheb Y. Nandiwale, Ron Shprints, Esther Heid, and Klavs F. Jensen (2022) Highlighted by Jan Jensen Derek Lowe has highlighted the chemical aspects of this ...

http://www.compchemhighlights.org/2023/01/machine-learning-guided-discovery-of.html

James Shee, John L. Weber, David R. Reichman, Richard A. Friesner, and Shiwei Zhang (2022) Highlighted by Jan Jensen Figure 1 from this paper . (c) the authors This paper highlights a bi...

http://www.compchemhighlights.org/2022/12/on-potentially-transformative-role-of.html

Alessandra Toniato, Jan P. Unsleber, Alain C. Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, and Markus Reiher (2022) Highlighted by Jan Jensen Part of Figure 7 from the paper. (c) ...

http://www.compchemhighlights.org/2022/11/quantum-chemical-data-generation-as.html

Frank Hu, Francis He, David J. Yaron (2022)   Highlighted by Jan Jensen Figure 7 from the paper. (c) The authors 2022. Reproduced under the BY-NC-ND licence This paper uses ML techniques ...

http://www.compchemhighlights.org/2022/10/semiempirical-hamiltonians-learned-from.html

Paul G. Francoeur, Daniel Peñaherrera, and David R. Koes (2022) Highlighted by Jan Jensen Parts of Figures 5 and 6. (c) The authors 2022. Reproduced under the CC-BY licence One approach...

http://www.compchemhighlights.org/2022/09/active-learning-for-small-molecule-pka.html

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, Da...

http://www.compchemhighlights.org/2022/08/is-there-evidence-for-exponential.html

Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley (2022) Highlighted by Jan Jensen Figure 1 from the paper. (c) The authors 2022. Reproduced under the CC-BY license. The development of ...

http://www.compchemhighlights.org/2022/07/sample-efficiency-matters-benchmark-for.html

Hannes Kneiding, Ruslan Lukin, David Balcells (2022) Highlighted by Jan Jensen Figure 2 from the paper (c) The authors. Reproduced under the CC-BY-NC-ND 4.0 license While there's been a h...

http://www.compchemhighlights.org/2022/06/deep-learning-metal-complex-properties.html

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. Lummis...

http://www.compchemhighlights.org/2022/05/computer-designed-repurposing-of.html

Michael Tynes, Wenhao Gao, Daniel J. Burrill, Enrique R. Batista, Danny Perez, Ping Yang, and Nicholas Lubbers (2021) Highlighted by Jan Jensen TOC picture from the paper (c) 2021 ACS Thi...

http://www.compchemhighlights.org/2022/04/pairwise-difference-regression-machine.html