Ksenia Briling

Postdoc with @corminboeuf_lab

[Puck van Gerwen @puckvg]

The final version of 3DReact (née EquiReact) is out! Here: https://t.co/dZ8kl7muPh. @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?

[Puck van Gerwen @puckvg]

Out in @digital_rsc : benchmarking reaction representations for reaction barriers https://t.co/fFZB2laozX. Thanks to initial work with semester student @maltefranke_, finalised with the team @54briling yannick @corminboeuf_lab, funding @NCCR_Catalysis @nccr_marvel @EPFL

[Ksenia Briling @54briling]

@inigo_iribarren or is it the final version?

[Ksenia Briling @54briling]

@inigo_iribarren Congrats!!! when are you defending?

[Puck van Gerwen @puckvg]

EquiReact, our equivariant model for reaction property (especially barrier) prediction is on the arXiv: https://t.co/tSjEzl6CLK. thanks to the stellar team @54briling @_bunnech @_vsomnath @corminboeuf_lab @arkrause @ruben @NCCR_Catalysis @nccr_marvel