#aichem — Public Fediverse posts

#RobSelects paper of the week #JCTC: Incorporating neural networks into the PBE functional for local density-dependent reparameterization of exchange and correlation terms. #aichem https://doi.org/10.1021/acs.jctc.6c00270

#RobSelects preprint of the week #ChemRxiv: Integrating deep generative models into automated transition state discovery workflows. #aichem https://doi.org/10.26434/chemrxiv.15002135/v1

#RobSelects preprint of the week #ChemRxiv: Training and finetuning chemical foundation models applied to developing open-source MoLFormer models. #aichem https://doi.org/10.26434/chemrxiv-2025-4glrl-v2

#RobSelects preprint of the week #ChemRxiv: New experimental datasets and an improved machine learning model for predicting carbon-13 nuclear magnetic resonance shifts of organic molecules. #aichem https://doi.org/10.26434/chemrxiv-2025-r8m9m

#RobSelects paper of the week #JCTC: Implementing computationally efficient and precise second-order derivatives for an equivariant graph neural network architecture for molecules via automatic differentiation. #aichem https://doi.org/10.1021/acs.jctc.4c01790

#RobSelects paper of the week #angew_chem: Machine learning-guided literature-based ligand selection for magnesium-catalyzed reactions. #aichem https://doi.org/10.1002/anie.202318487