245 citations · 2.1k across the 36 of their papers we have counts for
37 papers
Exploring PROTAC cooperativity with coarse-grained alchemical methods
Huanghao Mai, Matthew H. Zimmer, Thomas F. Miller
Proteolysis targeting chimera (PROTAC) is a novel drug modality that facilitates the degradation of a target protein by inducing proximity with an E3 ligase. In this work, we prese…
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression
Lixue Cheng, Jiace Sun, J. Emiliano Deustua +2
We introduce a novel machine learning strategy, kernel addition Gaussian process regression (KA-GPR), in molecular-orbital-based machine learning (MOB-ML) to learn the total correl…
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning
Jiace Sun, Lixue Cheng, Thomas F. Miller
This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments a…
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
Lixue Cheng, Jiace Sun, Thomas F. Miller
We introduce an unsupervised clustering algorithm to improve training efficiency and accuracy in predicting energies using molecular-orbital-based machine learning (MOB-ML). This w…
Continuum Limit of Dendritic Deposition
Daniel Jacobson, Thomas F. Miller
Continuum models are commonly used to study dendritic deposition in fields ranging from nonequilibrium statistical mechanics to battery research. However, the continuum approximati…
Equilibrium-nonequilibrium ring-polymer molecular dynamics for nonlinear spectroscopy
Tomislav Begušić, Xuecheng Tao, Geoffrey A. Blake +1
Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure and dynamics of condensed-phase systems. However, corr…