Results 221 to 230 of about 28,812 (264)
Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Advanced Science, EarlyView.A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu +5 more
wiley +1 more source
Note on extremal problems about connected subgraph sums. [PDF]
Graphs CombCambie S, Groenland C.
europepmc +1 more source
Advanced Science, EarlyView.A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley +1 more source
Free boundary minimal Möbius bands in toroids. [PDF]
Calc Var Partial Differ EquSchulz MB.
europepmc +1 more source
Distinguishing Phylogenetic Level-2 Networks with Quartets and Inter-Taxon Quartet Distances. [PDF]
Bull Math BiolHoltgrefe N +6 more
europepmc +1 more source
RGB-D SLAM: A Review of Methods and Performance Trade-Offs for Different Requirements. [PDF]
Sensors (Basel)Yan Y, Li J, Liu Q, Lv S, Wu Q.
europepmc +1 more source
Local clustering decoder as a fast and adaptive hardware decoder for the surface code. [PDF]
Nat CommunZiad AB +6 more
europepmc +1 more source
Inverse Design of Metal-Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation. [PDF]
J Chem Inf ModelButler PWV +4 more
europepmc +1 more source
Three-Dimensional Point Cloud Reconstruction of Unstructured Terrain for Autonomous Robots. [PDF]
Sensors (Basel)Chen W, Lin X, Zheng X.
europepmc +1 more source