249 citations · 425 across the 7 of their papers we have counts for
8 papers
Discovering Kinetically Significant Reaction Mechanisms Beyond Chemical Intuition in Condensed-Phase Radiolysis
Nitesh Kumar, Jacob R. Milton, Eric Sivonxay +3
Many important chemical systems, from radiation-driven processes to condensed-phase photochemistry, involve reaction mechanisms that are so complex it is a challenge to characteriz…
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…
Foundation Models for Atomistic Simulation of Chemistry and Materials
Eric C. -Y. Yuan, Yunsheng Liu, Junmin Chen +11
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pr…
Deep Learning of ab initio Hessians for Transition State Optimization
Eric C. -Y. Yuan, Anup Kumar, Xingyi Guan +5
Identifying transition states -- saddle points on the potential energy surface connecting reactant and product minima -- is central to predicting kinetic barriers and understanding…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport
Samuel M. Blau, Doran I. G. Bennett, Christoph Kreisbeck +2
Mechanisms controlling excitation energy transport (EET) in light-harvesting complexes remain controversial. Following the observation of long-lived beats in two-dimensional electr…
Benchmarking Compressed Sensing, Super-Resolution, and Filter Diagonalization
Thomas Markovich, Samuel M. Blau, Jacob N. Sanders +1
Signal processing techniques have been developed that use different strategies to bypass the Nyquist sampling theorem in order to recover more information than a traditional discre…
More accurate and efficient bath spectral densities from super-resolution
Thomas Markovich, Samuel M. Blau, John Parkhill +4
Quantum transport and other phenomena are typically modeled by coupling the system of interest to an environment, or bath, held at thermal equilibrium. Realistic bath models are at…