18 citations · 37 across the 8 of their papers we have counts for
8 papers
The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry
Eliu Huerta, Xiaoyun Wang, Geetika Gupta +7
This Comment emerges from TPC26 (https://tpc26.org), a conference convening leaders from academia, national laboratories, and industry who are reshaping materials science discovery…
Knowing when to trust machine-learned interatomic potentials
Shams Mehdi, Ilkwon Cho, Olexandr Isayev
Prevailing machine-learned interatomic potential (MLIP) uncertainty-quantification methods rely on ensembles of independently trained backbones. These methods scale unfavorably wit…
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?
Ruiyu Wang, Shams Mehdi, Ziyue Zou +1
Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length…
Enhanced Sampling with Machine Learning: A Review
Shams Mehdi, Zachary Smith, Lukas Herron +2
Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe time-scale limitations. To address this, enhanced sam…
Thermodynamics-inspired Explanations of Artificial Intelligence
Shams Mehdi, Pratyush Tiwary
In recent years, predictive machine learning methods have gained prominence in various scientific domains. However, due to their black-box nature, it is essential to establish trus…
Quantifying Energetic and Entropic Pathways in Molecular Systems
E. R. Beyerle, Shams Mehdi, Pratyush Tiwary
When examining dynamics occurring at non-zero temperatures, both energy and entropy must be taken into account while describing activated barrier crossing events. Furthermore, good…
Accelerating all-atom simulations and gaining mechanistic understanding of biophysical systems through State Predictive Information Bottleneck
Shams Mehdi, Dedi Wang, Shashank Pant +1
An effective implementation of enhanced sampling algorithms for molecular dynamics simulations requires a priori knowledge of the approximate reaction coordinate describing the rel…