Puck van Gerwen (@puckvg) 's Twitter Profile
Puck van Gerwen

@puckvg

PhD student @EPFL @corminboeuf_lab @NCCR_Catalysis in #ML for quantum chemistry / chemical reactions. Previously @MSFT_Research @imperialcollege @EdinburghChem

ID: 1418224631253663753

linkhttps://puckvg.github.io/ calendar_today22-07-2021 15:01:22

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Puck van Gerwen (@puckvg) 's Twitter Profile Photo
Puck van Gerwen
@puckvg

2 months ago

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

The final version of 3DReact (née EquiReact) is out! Here: pubs.acs.org/doi/10.1021/ac…. <a href="/54briling/">Ksenia Briling</a> <a href="/_bunnech/">Charlotte Bunne</a> <a href="/_vsomnath/">Vignesh Ram Somnath</a> <a href="/ruben_laplaza/">Rubén Laplaza</a> <a href="/arkrause/">Andreas Krause</a> <a href="/corminboeuf_lab/">clemence corminboeuf</a> <a href="/NCCR_Catalysis/">NCCR Catalysis</a> ! vs the preprint, discussion on InReact vs EquiReact: do we need equivariance for current rxn datasets?