102 citations
- Cornell UniversityUS3 papers
- Memorial Sloan Kettering Cancer CenterUS3 papers
- New York UniversityUS3 papers
- Open Geospatial ConsortiumUS3 papers
- Tri-Institutional PhD Program in Chemical BiologyUS3 papers
- Asahi Kasei Therapeutics Corporation (Japan)JP2 papers
- Open Molecular Software Foundation2 papers
- The University of TokyoJP2 papers
- Asahi Shimbun Company (Japan)JP1 paper
- City College of New YorkUS1 paper
- City University of New YorkUS1 paper
- Courant Institute of Mathematical SciencesUS1 paper
8 papers
Prestige bias drives the viral spread of content reposted by influencers in online communities
Takuro Niitsuma, Mitsuo Yoshida, Hideaki Tamori +1
Cultural evolution theory suggests that prestige bias - whereby individuals preferentially learn from prestigious figures - has played a key role in human ecological success. Howev…
On the design space between molecular mechanics and machine learning force fields
Yuanqing Wang, Kenichiro Takaba, Michael S. Chen +14
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully e…
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara +11
The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is in…
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment
Yuanqing Wang, Iván Pulido, Kenichiro Takaba +4
Atomic partial charges are crucial parameters in molecular dynamics (MD) simulation, dictating the electrostatic contributions to intermolecular energies, and thereby the potential…
Molecular Beam Homoepitaxy of N-polar AlN on bulk AlN substrates
Jashan Singhal, Jimy Encomendero, Yongjin Cho +6
N-polar AlN epilayers were grown on the N-face of single crystal bulk AlN substrates by plasma assisted molecular beam epitaxy (PA-MBE). A combination of in situ thermal deoxidatio…
End-to-End Differentiable Molecular Mechanics Force Field Construction
Yuanqing Wang, Josh Fass, Benjamin Kaminow +6
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of appli…