Papers Quantum Chemistry Regression
“Quantum Chemistry Regression” 태그가 달린 논문 4편 · 필터 해제
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement Learning
In this paper, we propose MolOpt, the first attempt of its kind to use Multi-Agent Reinforcement Learning (MARL) for autonomous molecular geometry optimization (MGO). Typically MGO algorithms are hand-designed, but MolOp…
3D geometryComputational chemistryMolecular geometry optimizationMulti-agent Reinforcement Learning+5Approximate Equivariance SO(3) Needlet Convolution
This paper develops a rotation-invariant needlet convolution for rotation group SO(3) to distill multiscale information of spherical signals. The spherical needlet transform is generalized from $\mathbb{S}^2$ onto the SO…
Quantum Chemistry RegressionBonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules
A broad collection of technologies, including e.g. drug metabolism, biofuel combustion, photochemical decontamination of water, and interfacial passivation in energy production/storage systems rely on chemical processes …
Graph Neural NetworkQuantum Chemistry RegressionUtilizing Edge Features in Graph Neural Networks via Variational Information Maximization
Graph Neural Networks (GNNs) achieve an impressive performance on structured graphs by recursively updating the representation vector of each node based on its neighbors, during which parameterized transformation matrice…
Drug DiscoveryQuantum Chemistry Regression