Ksenia Briling
@54briling
Postdoc with @corminboeuf_lab
ID: 1734998783379779584
https://github.com/briling 13-12-2023 18:09:03
5 Tweet
28 Followers
48 Following
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 Vignesh Ram Somnath 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 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?