70 citations · 115 across the 9 of their papers we have counts for
9 papers
Enhancing molecular dynamics with equivariant machine-learned densities
Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto +3
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving elect…
Non-Thermal Aging of Supercooled Liquids in Optical Cavities
Muhammad R. Hasyim, Arianna Damiani, Norah M. Hoffmann
Aging is a hallmark of disordered materials such as glasses, plastics, and pharmaceuticals, where it often limits long-term stability and performance. In practice, aging is control…
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith +20
Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of thi…
Towards Accurate Mixed Quantum Classical Simulations of Vibrational Polaritonic Chemistry
Muhammad R. Hasyim, Arkajit Mandal, David R. Reichman
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models…
Emergent Facilitation and Glassy Dynamics in Supercooled Liquids
Muhammad R. Hasyim, Kranthi K. Mandadapu
In supercooled liquids, dynamical facilitation refers to a phenomenon where microscopic motion begets further motion nearby, resulting in spatially heterogeneous dynamics. This is…
Inherent-State Melting and the Onset of Glassy Dynamics in Two-Dimensional Supercooled Liquids
Dimitrios Fraggedakis, Muhammad R. Hasyim, Kranthi K. Mandadapu
Below the onset temperature , the equilibrium relaxation time of most glass-forming liquids exhibits glassy dynamics characterized by super-Arrhenius temperature depend…
Supervised Learning and the Finite-Temperature String Method for Computing Committor Functions and Reaction Rates
Muhammad R. Hasyim, Clay H. Batton, Kranthi K. Mandadapu
A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of…
A Theory of Localized Excitations in Supercooled Liquids
Muhammad R. Hasyim, Kranthi K. Mandadapu
A new connection between structure and dynamics in glass-forming liquids is presented. We show how the origin of spatially localized excitations, as defined by dynamical facilitati…
Theory of Crystallization versus Vitrification
Muhammad R. Hasyim, Kranthi K. Mandadapu
The competition between crystallization and vitrification in glass-forming materials manifests as a non-monotonic behavior in the time-temperature transformation (TTT) diagrams, wh…