107 citations · 417 across the 22 of their papers we have counts for
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Physics-Informed Weakly Supervised Learning for Interatomic Potentials
Makoto Takamoto, Viktor Zaverkin, Mathias Niepert
Machine learning plays an increasingly important role in computational chemistry and materials science, complementing computationally intensive ab initio and first-principles metho…
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing
Viktor Zaverkin, Francesco Alesiani, Takashi Maruyama +5
The ability to perform fast and accurate atomistic simulations is crucial for advancing the chemical sciences. By learning from high-quality data, machine-learned interatomic poten…
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks
Duy M. H. Nguyen, Nina Lukashina, Tai Nguyen +7
A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and c…