CompChem Highlights @CCHighlights
Important recent papers in computational and theoretical chemistry A free resource for scientists run by scientists compchemhighlights.org Joined February 2012-
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An evolutionary algorithm for interpretable molecular representations compchemhighlights.org/2024/03/an-evo… #compchem
AiZynth Impact on Medicinal Chemistry Practice at AstraZeneca compchemhighlights.org/2024/02/aizynt… #compchem
TS-Tools: Rapid and Automated Localization of Transition States Based on a Textual Reaction SMILES Input compchemhighlights.org/2024/01/ts-too… #compchem
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model compchemhighlights.org/2023/12/accura… #compchem
Growing strings in a chemical reaction space for searching retrosynthesis pathways compchemhighlights.org/2023/11/growin… #compchem
Few-Shot Learning for Low-Data Drug Discovery compchemhighlights.org/2023/10/few-sh… #compchem
Ranking Pareto optimal solutions based on projection free energy compchemhighlights.org/2023/09/rankin… #compchem
Accelerated dinuclear palladium catalyst identification through unsupervised machine learning compchemhighlights.org/2023/08/accele… #compchem
Real-World Molecular Out-Of-Distribution: Specification and Investigation compchemhighlights.org/2023/07/real-w… #compchem
Evolutionary Multiobjective Optimization of Multiligand Metal Complexes in Diverse and Vast Chemical Spaces compchemhighlights.org/2023/06/evolut… #compchem
Seeing is Believing: Brain-Inspired Modular Training for Mechanistic Interpretability compchemhighlights.org/2023/05/seeing… #compchem
Virtual Ligand Strategy in Transition Metal Catalysis Toward Highly Efficient Elucidation of Reaction Mechanisms and Computational Catalyst Design compchemhighlights.org/2023/04/virtua… #compchem
eChem: A Notebook Exploration of Quantum Chemistry compchemhighlights.org/2023/03/echem-… #compchem
Prediction of High-Yielding Single-Step or Cascade Pericyclic Reactions for the Synthesis of Complex Synthetic Targets compchemhighlights.org/2023/02/predic… #compchem
Machine-Learning-Guided Discovery of Electrochemical Reactions compchemhighlights.org/2023/01/machin… #compchem
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond compchemhighlights.org/2022/12/on-pot… #compchem
Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning compchemhighlights.org/2022/11/quantu… #compchem
Semiempirical Hamiltonians learned from data can have accuracy comparable to Density Functional Theory compchemhighlights.org/2022/10/semiem… #compchem
Active Learning for Small Molecule pKa Regression; a Long Way To Go compchemhighlights.org/2022/09/active… #compchem
Is there evidence for exponential quantum advantage in quantum chemistry? compchemhighlights.org/2022/08/is-the… #compchem
Jan Jensen @janhjensen
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JCIM & JCTC Journals @JCIM_JCTC
9K Followers 975 Following Tweets from Journal of Chemical Information and Modeling (JCIM) and Journal of Chemical Theory and Computation (JCTC) from @ACSPublications
Olexandr Isayev 🇺�.. @olexandr
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Miquel Solà @miquelsola
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82 Followers 876 Following I'm a research assistant in Center of Excellence for Nanoelectronics at the University of Tehran, working on 🔋 DFT, AIMD simulation.
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@CCHighlights Use your best methods and algorithms to solve this puzzle. 🧩
🤯 We need ML to learn how to draw molecules and place heteroatoms properly
Using attribution to decode binding mechanism in neural network models for chemistry compchemhighlights.org/2021/05/using-… #compchem
I always use UltraFine grid size, because I remember a seminar given by Sebastian Schenker, who told us how important it is for getting reliable energy profiles (doi.org/10.1021/ct2002…)
Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies compchemhighlights.org/2019/07/popula… #compchem
Thanks @CCHighlights for the highlight.
Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies compchemhighlights.org/2019/05/activi… #compchem
A really cool piece of work on simulating #DNA origami self-assembly using #MonteCarlo methods! aip.scitation.org/doi/10.1063/1.… @AIP_Publishing @ChemCambridge @CCHighlights #CompChem #StatMech
@CCHighlights Correct link: compchemhighlights.org/2018/08/a-dens…
Perhaps worth checking how various bond order analyses deal with these record-setting bonds... x.com/cchighlights/s…
Longest C–C Single Bond among Neutral Hydrocarbons with a Bond Length beyond 1.8 Å compchemhighlights.org/2018/07/longes… #compchem
Love this one. Do you? @ioChem_BD @ICIQchem @pubchem @JoanGFabra @CCHighlights x.com/cbgroupiciq1/s…
Manual mode: 20:23:29 Molecule with PubChem ID 127760 has just been uploaded.iochem-bd.bsc.es/browse/handle/… #compchem #OpenData
@CCHighlights Overffiting always a concern. Need to properly account for numbers of parameters for meaningful comparison of models fbdd-lit.blogspot.com/2015/04/expert…
Nice paper. Worth the read. x.com/cchighlights/s…
London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contactt compchemhighlights.org/2017/06/london… #compchem
that's why I try to use homodesmic or isodesmic reactions wherever I can. #compchem x.com/cchighlights/s…
Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions compchemhighlights.org/2017/05/solvin… #compchem
I’m part of an interesting discussion of a paper on @CCHighlights. Be good to see more of this happening. #CompChem compchemhighlights.org/2017/03/the-el…
Good points. Another reason scattered approximation (via LCAOs) is a dead end. x.com/cchighlights/s…
The Elephant in the Room of Density Functional Theory Calculations compchemhighlights.org/2017/03/the-el… #compchem
This kind of detailed study is extremely important... x.com/cchighlights/s…
The Elephant in the Room of Density Functional Theory Calculations compchemhighlights.org/2017/03/the-el… #compchem
@AICooperGroup Could be really useful. Web-based app also makes using the programme extremely easy. x.com/cchighlights/s…
Simulation-Based Algorithm for 2D Chemical Structure Diagram Generation of Complex Molecules ... compchemhighlights.org/2017/03/simula… #compchem
@VogLab here some accounts you might be interested in @CCHighlights @SpinStatePapers @MOF_papers @CompChemNews #ScholarSunday
“@CCHighlights: Big Data Meets Quantum Chemistry compchemhighlights.org/2015/04/big-da… #compchem” Neat! #BigData #compchem
"@CCHighlights: Unraveling the Enigmatic Mechanism of L‐Asparaginase II with QM/ QM Calculations compchemhighlights.org/2013/06/the-en…" nice QM/MM study
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