资讯

C&EN4 个月
AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction
Department of Biochemistry & Molecular Biology Michigan State University, East Lansing, Michigan 48824, United States Department of Computational Mathematics, Science & Engineering Michigan State ...
SciELO4 个月
EXPLAINING THE GEOMETRY OF SIMPLE MOLECULES USING MOLECULAR ORBITAL ENERGY-LEVEL DIAGRAMS ...
The built of qualitative energy-level molecular diagrams for different geometries of simple molecules allow to explain the preferred geometry. The diagrams are built using simple symmetry principles ...
IEEE7 个月
Molecular Geometry: A New Challenge and Opportunity for Geometers
Abstract: Summary form only given. Molecular structure determines molecular function and the geometry is one of the most fundamental aspects of the molecular structure regardless it is organic or ...
jagranjosh.com11 个月
Molecular Geometry: Meaning, Types, VSEPR Theory
Bond angle is 120 degrees. Tetrahedral- In tetrahedral molecular geometry, there are four bonds connected to a single atom. Bond angle is 109.5 degrees. Linear- In linear molecular geometry ...
LinkedIn1 年
How does the molecular geometry of CO2 affect its physical properties?
Carbon dioxide (CO2) is a colorless gas vital to life on Earth, yet its molecular geometry profoundly influences its behavior and physical properties. CO2's linear shape, with a carbon atom double ...
IEEE1 年
Geometry-Augmented Molecular Representation Learning for Property Prediction
By further fusing the geometric attributes and structural features of molecules, we can elevate the performance of molecular representation. To realize this, we present a novel geometry-augmented ...
GitHub1 年
Quantum Computation and Algebraic Molecular Geometry
In other words, it enables us to conduct First-Principles Molecular Dynamics (FPMD) by computational algebraic geometry and quantum algorithms. Second, it yields the Groebner basis and the ...
marktechpost1 年
Microsoft Researchers Propose ViSNet: An Equivariant Geometry-Enhanced Graph Neural Network ...
The proposed method, ViSNet, introduces a vector-scalar interactive graph neural network framework designed to enhance molecular geometry modeling. The method differs from other models by ...
Microsoft1 年
ViSNet: A general molecular geometry modeling framework for predicting molecular properties ...
Molecular geometry modeling is a powerful tool for understanding the intricate relationships ... Remarkably, the RGC module’s computations for three-body and four-body interactions exhibit linear time ...
PNAS1 年
Riemannian geometry for efficient analysis of protein dynamics data
The framework of Riemannian geometry can take such nonlinearity into account: If set up properly, data seem to lie on low-dimensional linear spaces, similar data live close by and dissimilar ... the ...
Quanta Magazine1 年
The Simple Geometry That Predicts Molecular Mosaics
Decurtins wondered if the same geometry that describes how planets fracture could explain how molecules assemble. Over the next year, Domokos and his colleagues used geometric thinking to unpack the ...