Ksenia Briling retweeted
The final version of 3DReact (née EquiReact) is out! Here: pubs.acs.org/doi/10.1021/acs…. @54briling @_bunnech @_vsomnath @ruben_laplaza @arkrause @corminboeuf_lab @NCCR_Catalysis ! vs the preprint, discussion on InReact vs EquiReact: do we need equivariance for current rxn datasets?
Ksenia Briling retweeted
Out in @digital_rsc : benchmarking reaction representations for reaction barriers pubs.rsc.org/en/content/arti…. Thanks to initial work with semester student @maltefranke_, finalised with the team @54briling yannick @corminboeuf_lab, funding @NCCR_Catalysis @nccr_marvel @EPFL
Ksenia Briling retweeted
EquiReact, our equivariant model for reaction property (especially barrier) prediction is on the arXiv: arxiv.org/abs/2312.08307. thanks to the stellar team @54briling @_bunnech @_vsomnath @corminboeuf_lab @arkrause @ruben @NCCR_Catalysis @nccr_marvel
