#HighlightOfTheWeek Correlation between the two dihedral angles of a phthalate molecule.
#compchem
pubs.acs.org/doi/10.1021/ac…

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations #machinelearning #compchem dx.doi.org/10.26434/chemr…

#HighlightOfTheWeek Generation of cholesterol using a diffusion-based generative model.
#compchem
pubs.acs.org/doi/10.1021/ac…

We have been lucky to have Stijn De Baerdemacker at NTNU all week! In addition to lots of good discussions, he was kind enough to give us some lectures on spin-symmetry breaking and the generator coordinate method🌟 Great fun, in other words🥳 #compchem

Hacer las mejores imágenes para mi tesis es mi mayor frustración 😭😭😭 #moleculardocking #compchem #protein

Daan Frenkel's classic

arxiv.org/abs/1211.4440 #physics #compchem

[2404.18878] Spin coupling is all you need: Encoding strong electron correlation on quantum computers #compchem arxiv.org/abs/2404.18878

AI-assisted method for drug discovery, successfully generated more than 14.9 million new peptides including compounds with promising therapeutic potential against crucial proteins associated with coronavirus infection and cancer.

#compchem

science.org/doi/10.1126/sc…

📢 New preprint! Our latest work enables 'alchemy' - ∂[energy]/∂[element] in ML potentials like MACE. We model solid solutions and conduct alchemical free energy simulations. arxiv.org/abs/2404.10746
RGB Lab @ MIT #compchem #machinelearning

[2405.00279] Beyond a Richardson-Gaudin mean-field: Slater-Condon rules and perturbation theory #compchem arxiv.org/abs/2405.00279

#compchem Good read: 100 Years of the Lennard-Jones Potential doi.org/10.1021/acs.jc…

CP2K goes Quantum Computing using active space embedding methods: arxiv.org/pdf/2404.18737
#CompChem #CP2K #QuantumComputing

#compchem Good read: Time-Dependent Multilevel Density Functional Theory doi.org/10.1021/acs.jc…

Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals #machinelearning #compchem onlinelibrary.wiley.com/doi/10.1002/jc…

📢Our latest paper, 'Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials' (doi.org/10.1038/s41524…), is now out in npj Comput. Mater. (npj Journals). #AI4science #ML #compchem

🔎Curious about the code? Find it here: github.com/nec-research/a…

Very cool paper in Science by the Baker Lab at UW. Screening of 15M macrocycles is enabled by our AIMNet machine learning potential! #compchem Can you imagine what we can do with a 2nd generation of AIMNet2 💪🏻🦾 science.org/doi/10.1126/sc…

#compchem Latest group preprint:
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials.
arxiv.org/abs/2405.01491

A new GPU-accelerated #opensource library for building, training and running force-field-enhanced neural network…

[2404.19405] Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection #compchem arxiv.org/abs/2404.19405

Seeking a junior #groupleader in biomolecular modeling incl. machine learning and AI at IOCB Prague! #TenureTrack position with a generous starting package as of Jan 2025 (negotiable). Applications are open until 31 May 2024. Learn more: uochb.cz/en/open-positi…

#compchem