New paper in @JPhysChem for the OpenMSCG software package containing state-of-the-art methods in bottom-up coarse-graining. https://t.co/QXONL2Sqze @UChiChemistry @ENERGY @NSF #compchem #coarsegraining #machinelearning

New paper in @JPhysChem demonstrating remarkable data-efficiency of equivariant neural networks in capturing coarse-grained liquid structure. https://t.co/UcHwFtj3VZ @pgsahrmann @UChiChemistry @NSF #machinelearning #coarsegraining

New paper in @JCIM_JCTC on incorporating virtual particles into coarse-grained models through machine learning to capture many-body effects. @pgsahrmann @UChiChemistry @NSF @NIH  https://t.co/vrRdUqQcrO  #compchem #machinelearning #membranes #selfassembly