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Ranking Pareto optimal solutions based on projection free energy
Ryo Tamura, Kei Terayama, Masato Sumita, and Koji Tsuda (2023)Highlighted by Jan JensenFigure 1 from the paper. (c) APS 2023. Reproduced under the CC-BY license.One of the main challenges in...
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Few-Shot Learning for Low-Data Drug Discovery
Daniel Vella and Jean-Paul Ebejer (2023)Highlighted by Jan JensenTOC graphic from the articleThis paper is an update and expansion to this seminal paper by Pande and co-workers (you should definitely...
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Growing strings in a chemical reaction space for searching retrosynthesis...
Federico Zipoli, Carlo Baldassari, Matteo Manica, Jannis Born, and Teodoro Laino (2023)Highlighted by Jan JensenPart of Figure 10 from the paper. (c) The authors 2023. Reproduced under the...
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Accurate transition state generation with an object-aware equivariant...
Chenru Duan, Yuanqi Du, Haojun Jia, and Heather J. Kulik (2023)Highlighted by Jan JensenPart of Figure 1 from the paper. As anyone who has tried it will know, finding TSs is one of the most difficult,...
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TS-Tools: Rapid and Automated Localization of Transition States Based on a...
Thijs Stuyver (2024)Highlighted by Jan JensenFigure 2 from the paper. (c) the author 2024 reproduced under the CC-BY-NC-ND licenceThis paper caught my eye for several reasons. It's an open source...
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AiZynth Impact on Medicinal Chemistry Practice at AstraZeneca
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...
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An evolutionary algorithm for interpretable molecular representations
Philipp M. Pflüger, Marius Kühnemund, Felix Katzenburg, Herbert Kuchen, and Frank Glorius (2024)Highlighted by Jan JensenParts of Figures 2 and 6 combined. (c) 2024 Elsevier, IncThis paper presents a...
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Invalid SMILES are beneficial rather than detrimental to chemical language...
Michael A. Skinnider (2024)Highlighted by Jan JensenFigure 3c from the paper. (c) The author. Reproduced under the CC-BY LicenseLanguage models (LMs) don't always produce valid SMILES and while for...
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FragGT: Fragment-based evolutionary molecule generation with gene types
Joshua Meyers and Nathan Brown (2024)Highlighted by Jan JensenFigure 1 from the paper. (c) The authors. Reproduced under the CC-BY licenseGenetic algorithms (GAs) allow for changes at the atom level...
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Using GNN property predictors as molecule generators
Félix Therrien, Edward H. Sargent, and Oleksandr Voznyy (2024)Highlighted by Jan JensenFigure 1 from the paper. (c) 2024 the authorsNow this is a very neat idea. Normally, we use back propagation to...
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Reproducing Reaction Mechanisms with Machine Learning Models Trained on a...
Joonyoung F. Joung, Mun Hong Fong, Jihye Roh, Zhengkai Tu, John Bradshaw, and Connor Wilson Coley (2024)Highlighted by Jan JensenFigure 1 from the paper. (c) the authors 2024If you don't follow this...
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Variational Pair-Density Functional Theory: Dealing with Strong Correlation...
Mikael Scott, Gabriel L. S. Rodrigues, Xin Li, and Mickael G. Delcey (2024)Highlighted by Jan JensenAs I've said before, one of the big problems in quantum chemistry is that we still can't routinely...
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Toy Models of Superposition
Nelson Elhage, Tristan Hume, Catherine Olsson, Nicholas Schiefer, Tom Henighan, Shauna Kravec, Zac Hatfield-Dodds, Robert Lasenby, Dawn Drain, Carol Chen, Roger Grosse, Sam McCandlish, Jared Kaplan,...
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Lifelong Machine Learning Potentials
Marco Eckhoff and Markus Reiher (2023)Highlighted by Jan JensenWhile machine learning potentials (MLPs) can give you DFT accuracy at FF costs, they also come with some practical problems: they often...
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The vDZP Basis Set Is Effective For Many Density Functionals
Corin C. Wagen and Jonathon E. Vandezande (2024)Highlighted by Jan JensenWhile this is an interesting paper, a cursory reading (like the one I did initially) can leave you with the wrong impression....
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dxtb —An efficient and fully differentiable framework for extended tight-binding
Marvin Friede, Christian Hölzer, Sebastian Ehlert, and Stefan Grimme (2024)Highlighted by Jan JensenWhen I first saw this paper on SoMe I was incredibly excited because I first thought it was the...
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Applying statistical modeling strategies to sparse datasets in synthetic...
Brittany C. Haas, Dipannita Kalyani, Matthew S. Sigman (2025)Highlighted by Jan JensenA few weeks ago I listened to an online talk by Matt Sigman and one thing that really surprised me was the...
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GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters
Bernardo de Souza (2025)Highlighted by Jan JensenIf you want to predict accurate reaction energies and barrier heights of typical organic molecules then you are spending a significant portion of CPU...
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Designing Target-specific Data Sets for Regioselectivity Predictions on...
Jules Schleinitz, Alba Carretero-Cerdán, Anjali Gurajapu, Yonatan Harnik, Gina Lee, Amitesh Pandey, Anat Milo, and Sarah Reisman (2025)Highlighted by Jan JensenHave you ever looked at a poorly...
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Known Unknowns: Out-of-Distribution Property Prediction in Materials and...
Nofit Segal, Aviv Netanyahu, Kevin P. Greenman, Pulkit Agrawal, Rafael Gómez-Bombarelli (2025)Highlighted by Jan JensenPat Walters recently wrote a blog post called Why Don’t Machine Learning Models...
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Repurposing quantum chemical descriptor datasets for on-the-fly generation of...
Javier E. Alfonso-Ramos, Rebecca M. Neeser, Thijs Stuyver (2024)Highlighted by Jan JensenIf you have very little data, the single most useful thing you can do is find good descriptors. Sigman, Doyle,...
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g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method...
Thomas Froitzheim, Marcel Müller, Andreas Hansen, and Stefan Grimme (2025)Highlighted by Jan JensenThis highlight is coming to you live from Oslo where Grimme presented the release of (a preliminary...
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Computing solvation free energies of small molecules with first principles...
J. Harry Moore, Daniel J. Cole, and Gábor Csányi (2025)Highlighted by Jan JensenLocal CCSD(T) has made it possible to reach near chemical accuracy for many real life applications. However, most real...
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UMA: A Family of Universal Models for Atoms
Brandon M. Wood, Misko Dzamba1, Xiang Fu, Meng Gao, Muhammed Shuaibi, Luis Barroso-Luque, Kareem Abdelmaqsoud, Vahe Gharakhanyan, John R. Kitchin, Daniel S. Levine, Kyle Michel, Anuroop Sriram, Taco...
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Fundamental Study of Density Functional Theory Applied to Triplet State...
William B. Hughes, Mihai V. Popescu, Robert S. Paton (2025)Highlighted by Jan JensenWhile this paper presents an interesting and useful benchmark and dataset of barrier heights involving organic...
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