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• A Universal Density Matrix Functional from Molecular Orbital-Based Machine Learning: Transferability across Organic Molecules
  2019 · 111 citations
• State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
  2022 · 25 citations
• Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
  2022 · 24 citations
• Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression
  2022 · 12 citations
• NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models
  2024 · 8 citations
• Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process
  2021 · 5 citations
• Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning
  2019 · 2 citations
• Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis
  2018
• Analytical Gradients for Molecular-Orbital-Based Machine Learning
  2020
• Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistry
  2021
• Exploring PROTAC cooperativity with coarse-grained alchemical methods
  2022