3 citations · 3 across the 4 of their papers we have counts for
10 papers
A Priori Sampling of Transition States with Guided Diffusion
Hyukjun Lim, Soojung Yang, Lucas Pinède +3
Transition states, the first-order saddle points on the potential energy surfaces, govern the kinetics and mechanisms of chemical reactions and conformational changes. Locating the…
Computational Design and Experimental Validation of Photoactive PARP1 Inhibitors
Simon Axelrod, Miroslav Kašpar, Kristýna Jelínková +8
Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set o…
Scaling Autoregressive Models for Lattice Thermodynamics
Xiaochen Du, Juno Nam, Sulin Liu +1
Predicting how materials behave under realistic conditions requires understanding the statistical distribution of atomic configurations on crystal lattices, a problem central to al…
Discovery of Polymer Electrolytes with Bayesian Optimization and High-Throughput Molecular Dynamics simulations
Antonia S. Kuhn, Jurğis Ruža, KyuJung Jun +2
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference number…
Universal Framework for Decomposing Ionic Transport into Interpretable Mechanisms
KyuJung Jun, Pablo A. Leon, Jurğis Ruža +2
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecu…
FragmentFlow: Scalable Transition State Generation for Large Molecules
Ron Shprints, Peter Holderrieth, Juno Nam +2
Transition states (TSs) are central to understanding and quantitatively predicting chemical reactivity and reaction mechanisms. Although traditional TS generation methods are compu…