9 citations · 25 across the 9 of their papers we have counts for
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cs.CE2021★ 2 cited
Stepping Back to SMILES Transformers for Fast Molecular Representation Inference
Wenhao Zhu, Ziyao Li, Lingsheng Cai +1
In the intersection of molecular science and deep learning, tasks like virtual screening have driven the need for a high-throughput molecular representation generator on large chem…
q-bio.QM2021★ 9 cited
Deep Molecular Representation Learning via Fusing Physical and Chemical Information
Shuwen Yang, Ziyao Li, Guojie Song +1
Molecular representation learning is the first yet vital step in combining deep learning and molecular science. To push the boundaries of molecular representation learning, we pres…
cs.LG2021★ 6 cited
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks
Ziyao Li, Shuwen Yang, Guojie Song +1
Well-designed molecular representations (fingerprints) are vital to combine medical chemistry and deep learning. Whereas incorporating 3D geometry of molecules (i.e. conformations)…