Quantifying the effect of heavy-atom only augmented basis sets for...

Truncating the basis set is a straightforward way of reducing the computational cost of a calculation, often done by augmenting only the non-hydrogen atoms with diffuse functions. Calculations of...

Accelerating Mechanistic Understanding and Prediction of Chemical Selectivity with Foundation...

Selectivity in chemical reactions is often dictated by small energetic differences between competing transition states of less than 2 kcal mol-1. Computational predictions of selectivity for organic...

Concentration-Dependent Speciation in ZnCl2 Electrolyte Solutions:...

Predicting speciation in concentrated electrolytes requires accurate ion interactions and adequate sampling of slowly interconverting coordination environments. We combine Zn K-edge extended X-ray...

Automating ML for Science: Can Frontier Agents Climb Scientific...

Frontier coding agents are increasingly framed as end-to-end automated researchers, and ML for science offers a demanding test of that promise: improving a scientific model often requires domain...

ProteinGeoBench: Frontier Structural-Biology Agents Are Fluent at...

Frontier agents retrieve structural metadata well and compute geometry from coordinates less reliably. We ask how much of a benchmark score reflects that gap and how much reflects the evaluation...

Unconstrained learning of equivariant atomistic properties

Machine-learned interatomic potentials based on graph neural networks (GNNs) have made first-principles accuracy routine for the potential energy surface (PES). Their backbones, often...

Computational design of functionalized cyclodextrin probes for sensitive and selective PFAS...

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants that demand highly sensitive and selective molecular recognition strat

Stationarity Constraints Improve Both Energies and Densities of...

Empirical exchange-correlation functionals are fitted on fixed orbitals but used self-consistently, so better energies often come with worse densities. We show that the Brillouin residual of a...

Economical Quasi-Newton Self Consistent Field Solver

We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient (Fock matrix) evaluations. The solver optimizes orthogonal orbitals by sequences of unitary rotations...

Are Molecular Foundation Models Ready for Free Energy Simulations? | ChemRxiv

Foundation models for atomistic simulations offer broadly applicable potentialenergy surfaces that can either be applied in a zero-shot manner (without domainspecific retraining) or fine-tuned to the...

Directional Electric Fields at Designed MOF Sites: Implications for Electrostatic Preorganization...

Enzymes achieve their enormous catalytic power in part through electrostatic preorganization: non-covalent interactions arrange an electric field that is preorganized to stabilize the change in...

Kinase Inhibitors can Change Protonation or Tautomeric State upon Binding

Abstract. The binding affinity of a ligand to a protein is influenced by the protonation and tautomeric states of both partners. However, this relationship

Langevin Flow Maps: Efficient Molecular Dynamics and Transition...

Molecular dynamics simulations proceed by integrating the Langevin equations over many small femtosecond timesteps. This poses a challenge for estimating ensemble properties and transition...

Data-Driven Optimization of Seminumerical Exchange for SIMD CPUs

We present a seminumerical exchange algorithm (SNK) based on the sn-LinK method [Laqua et al., J. Chem. Theory Comput. 16, 1456 (2020)], optimized for modern multi-core central processing units...

Imitation and Accuracy in Automated Electronic-Structure Method Selection | ChemRxiv