10 citations · 18 across the 8 of their papers we have counts for
18 papers
Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order
Hao Tang, Hoje Chun, Rafael Gomez-Bombarelli +2
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-…
DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
Elton Pan, Soonhyoung Kwon, Sulin Liu +9
The synthesis of crystalline materials, such as zeolites, remains a significant challenge due to a high-dimensional synthesis space, intricate structure-synthesis relationships and…
Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
Hoje Chun, Hao Tang, Bin Xing +2
Processes slow compared to atomic vibrations pose significant challenges in atomistic simulations, particularly for phenomena such as diffusive relaxations and phase transitions, w…
Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search
Akshay Subramanian, James Damewood, Juno Nam +3
Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic…
Enhanced sampling of robust molecular datasets with uncertainty-based collective variables
Aik Rui Tan, Johannes C. B. Dietschreit, Rafael Gomez-Bombarelli
Generating a data set that is representative of the accessible configuration space of a molecular system is crucial for the robustness of machine learned interatomic potentials (ML…
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation
Soojung Yang, Juno Nam, Johannes C. B. Dietschreit +1
In molecular dynamics simulations, rare events, such as protein folding, are typically studied using enhanced sampling techniques, most of which are based on the definition of a co…