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EquiReact, our equivariant model for reaction property (especially barrier) prediction is on the arXiv: arxiv.org/abs/2312.08307. thanks to the stellar team Ksenia Briling Charlotte Bunne @_vsomnath clemence corminboeuf Andreas Krause Ruben NCCR Catalysis NCCR-MARVEL

Out in Digital Discovery : benchmarking reaction representations for reaction barriers pubs.rsc.org/en/content/art…. Thanks to initial work with semester student Malte Franke, finalised with the team Ksenia Briling yannick clemence corminboeuf, funding NCCR Catalysis NCCR-MARVEL EPFL

The final version of 3DReact (née EquiReact) is out! Here: pubs.acs.org/doi/10.1021/ac…. Ksenia Briling Charlotte Bunne @_vsomnath Rubén Laplaza Andreas Krause clemence corminboeuf NCCR Catalysis ! vs the preprint, discussion on InReact vs EquiReact: do we need equivariance for current rxn datasets?