13 citations · 22 across the 16 of their papers we have counts for
5 papers · 1 filter
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…
Think While You Generate: Discrete Diffusion with Planned Denoising
Sulin Liu, Juno Nam, Andrew Campbell +4
Discrete diffusion has achieved state-of-the-art performance, outperforming or approaching autoregressive models on standard benchmarks. In this work, we introduce Discrete Diffusi…
Flow Matching for Accelerated Simulation of Atomic Transport in Crystalline Materials
Juno Nam, Sulin Liu, Gavin Winter +3
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular,…
Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials
Juno Nam, Jiayu Peng, Rafael Gómez-Bombarelli
Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have…
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…