9 papers · ranked by Valyu relevance
Authors not listed
This study presents a validation and refinement of the “yellow cards” error detection workflow that can be applied to any property connected to molecular structure. In our implementation the workflow employed 5 predictive models with each assigning a “yellow card” to 5% of the entries with worst prediction accuracy.…
Authors not listed
Graph Neural Networks (GNNs) are powerful tools for molecular property prediction, but they are not magic. When applied to molecules unlike their training data, they produce unreliable predictions that are difficult to detect. The Applicability Domain (AD) concept addresses this by defining regions of chemical space…
Patrick W. V. Butler, Graeme M. Day
Crystal structure prediction is becoming an increasingly valuable tool for assessing polymorphism of crystalline molecular compounds, yet invariably it overpredicts the number of polymorphs. One of the causes for this overprediction is in neglecting the coalescence of potential energy minima, separated by relatively…
Montgomery Gray, Paige Bowling, John Herbert
A recent study suggests that Gaussian basis sets in the 6-311G family are inappropriate for thermochemical calculations based on density functional theory, emphasizing the need for polarization functions but omitting tests of Pople basis sets containing a full complement thereof. Here, we point out that certain basis…
Amrita Manna, Bhavnesh Jangid, Rakesh Pant, Achintya Kumar Dutta
We have implemented a reduced-cost partial triples correction scheme to the equation of motion coupled cluster method for core-ionization energy based on state-specific natural orbitals. The second-order Algebraic Diagrammatic Construction (ADC) method is used to generate the statespecific natural orbital, which…
Authors not listed
Quantitative Structure Activity Relationship (QSAR) remains an effective tool for early-stage chemical modelling and virtual screening in drug design. The advancements in this field are led by two core paradigms, 1) descriptor engineering, where complex fixed-length vectors of compounds are generated and conventional…
Michael Hutcheon, Andrew Teale
Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achieved by connecting the grid points with a neighbourhood graph…
Authors not listed
This paper formally defines an operational isomorphism between spectral damping in molecular vibronic systems and neuromodulatory control in biological sensory systems. Without asserting causal continuity or physical identity across scales, we show that both domains instantiate the same class of output-selective…
Authors not listed
This work provides a rigorous theoretical investigation of selective error correction strategies for variational quantum algorithms, with focus on understanding the interplay between error suppression, circuit trainability, and computational resource requirements. We develop a mathematical framework that characterizes…