#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 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 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 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: 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: 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: 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 preprint of the week #ChemRxiv: Efficient prediction of transition state geometries from molecular strings of starting materials and products via E(3)-equivariant flow-matching. #aichem https://doi.org/10.26434/chemrxiv-2025-bk2rh

#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 preprint of the week #ChemRxiv: A universal neural network potential for excited state simulations of organic molecules. #aichem https://doi.org/10.26434/chemrxiv-2025-j207x

#RobSelects preprint of the week #ChemRxiv: Combining semiempirical quantum chemistry with transferable neural network potentials and an atom-pairwise dispersion correction in AIQM2 #aichem https://doi.org/10.26434/chemrxiv-2024-j8pxp-v2

#RobSelects preprint of the week #ChemRxiv: Reactive machine learning potential via an automated dataset generation procedure and training via the ANI model framework. #aichem https://doi.org/10.26434/chemrxiv-2025-m2nqq

#RobSelects preprint of the week #ChemRxiv: Relating oligopeptide sequence to aggregation propensity. #aichem https://doi.org/10.26434/chemrxiv-2025-wjbmv

#RobSelects preprint of the week #ChemRxiv: Predicting experimental synthesis procedures from reactant and product SMILES through many narrowly fine-tuned large language models. #aichem https://doi.org/10.26434/chemrxiv-2025-dc28b

#RobSelects paper of the week #ChemicalScience: Variational autoencoder for property-directed inverse design of organic copolymers. #aichem https://doi.org/10.1039/D4SC05900J

Another open postdoc position available in my group. This one is for machine learning for oligopeptide design: https://www.rug.nl/about-ug/work-with-us/job-opportunities/?details=00347-02S000B23P #aichem

Open postdoc position available in my group in AI-assisted molecular simulations: https://www.rug.nl/about-ug/work-with-us/job-opportunities/?details=00347-02S000B1LP&cat=wp #aichem

#RobSelects preprint of the week #ChemRxiv: Translating images of 3D molecule models to digital molecule representations. #aichem https://doi.org/10.26434/chemrxiv-2024-zvcb4-v3

#RobSelects preprint of the week #ChemRxiv: Predicting anomeric stereoselectivity of glycosylation reactions with machine learning. #aichem https://doi.org/10.26434/chemrxiv-2024-jw9dx

#RobSelects preprint of the week #ChemRxiv: Systematic training strategy for molecular machine learning potentials combining active learning and metadynamics. #aichem https://doi.org/10.26434/chemrxiv-2024-twmlz

#RobSelects paper of the week #ChemicalScience: Graph neural networks predicting excess Gibbs free energies for subsequent activity coefficient computation. #aichem https://doi.org/10.1039/D4SC04554H

#RobSelects preprint of the week #ChemRxiv: Diffusion-based generation of Cartesian coordinates of small organic molecules #aichem https://doi.org/10.26434/chemrxiv-2024-wrvr4

Chemistry Europe Award

🏆🎖️🌟 Nominate a colleague for their remarkable achievements in theoretical or computational chemistry. (Nominations close at the end of the month.)

https://www.chemistryviews.org/chemistryeuropeaward

#chemistry #chemistryviews #chemviews #chemiverse #chemistryresearch #computationalchemistry #aiinchem #aichem #chemistryeuropeaward #chemistryeurope #gdch

Chemistry Europe Award

🏆🎖️🌟 Nominate a colleague for their remarkable achievements in theoretical or computational chemistry. (Nominations close at the end of the month.)

https://www.chemistryviews.org/chemistryeuropeaward

#chemistry #chemistryviews #chemviews #chemiverse #chemistryresearch #computationalchemistry #aiinchem #aichem #chemistryeuropeaward #chemistryeurope #gdch

Chemistry Europe Award

🏆🎖️🌟 Nominate a colleague for their remarkable achievements in theoretical or computational chemistry. (Nominations close at the end of the month.)

https://www.chemistryviews.org/chemistryeuropeaward

#chemistry #chemistryviews #chemviews #chemiverse #chemistryresearch #computationalchemistry #aiinchem #aichem #chemistryeuropeaward #chemistryeurope #gdch

Chemistry Europe Award

🏆🎖️🌟 Nominate a colleague for their remarkable achievements in theoretical or computational chemistry. (Nominations close at the end of the month.)

https://www.chemistryviews.org/chemistryeuropeaward

#chemistry #chemistryviews #chemviews #chemiverse #chemistryresearch #computationalchemistry #aiinchem #aichem #chemistryeuropeaward #chemistryeurope #gdch

Chemistry Europe Award

🏆🎖️🌟 Nominate a colleague for their remarkable achievements in theoretical or computational chemistry. (Nominations close at the end of the month.)

https://www.chemistryviews.org/chemistryeuropeaward

#chemistry #chemistryviews #chemviews #chemiverse #chemistryresearch #computationalchemistry #aiinchem #aichem #chemistryeuropeaward #chemistryeurope #gdch

#RobSelects preprint of the week #ChemRxiv: Learning stereochemical patterns of natural products with machine learning. #aichem https://doi.org/10.26434/chemrxiv-2024-zz9pw

#RobSelects paper of the week #J_A_C_S: Determining crystal structures from powder x-ray diffraction with the help of a variational autoencoder and denoising diffusion. #aichem https://doi.org/10.1021/jacs.4c10244

#RobSelects preprint of the week #ChemRxiv: Generating a quantum chemistry foundational model by training one model on many levels of theory. #aichem https://doi.org/10.26434/chemrxiv-2024-ng3ws

#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

#RobSelects paper of the week #ScienceMagazine: A deep learning framework for solving the crystallographic phase problem. #aichem https://doi.org/10.1126/science.adn2777

#RobSelects preprint of the week #ChemRxiv: Automated high-throughput experimentation and active learning for the outcome prediction of amide couplings. #aichem https://doi.org/10.26434/chemrxiv-2024-gt72l

#RobSelects preprint of the week #ChemRxiv: Implicit solvation model for small molecules in water based on graph neural networks that generalizes well. #aichem https://doi.org/10.26434/chemrxiv-2024-z8725

#RobSelects preprint of the week #ChemRxiv: Assessing the performance of the Deep Mind 21 functional on transition metal compounds and their reactions. #aichem https://doi.org/10.26434/chemrxiv-2024-6bxhz

#RobSelects preprint of the week #ChemRxiv: Package for training interatomic potentials based on equivariant message-passing neural networks via batch active learning. #aichem https://doi.org/10.26434/chemrxiv-2024-p5t3l

Sometimes it takes years from completion of the work to publishing. Have a look at our recent publication detailing the use of a genetic algorithm enhanced by neural networks for inverse design of organic emitters with inverted singlet-triplet gaps: https://doi.org/10.1039/D3SC05306G. Having experienced the direct comparison to a similar expert-driven campaign (https://doi.org/10.1016/j.matt.2021.02.017), it was exciting to see how our algorithm escaped intrinsic property trade-offs seemingly with ease. #aichem

#RobSelects paper of the week #ChemicalScience: Training graph neural networks for molecular solubility prediction on both experimental and simulated data with the help of semi-supervised distillation. #aichem https://doi.org/10.1039/D3SC03468B