Multi-Task Aquatic Toxicity Prediction Model Based on Multi-Level Features Fusion

Chemistry, Computational Chemistry, Environmental Chemistry, Engineering, Environmental Engineering, Information Science, Computer Science, Artificial Intelligence, Medicine, Environmental and Public Health,
aquatic toxicity   deep learning   multi-task model   molecular fingerprints   molecular graph features  

Academic Background With the growing threat of organic compounds to environmental pollution, studying the toxic responses of different aquatic organisms to these compounds has become crucial. Such research not only helps assess the potential ecological impacts of pollutants on the overall aquatic ecosystem but also provides significant scientific f...

Decoupled Peak Property Learning for Efficient and Interpretable Electronic Circular Dichroism Spectrum Prediction

Chemistry, Computational Chemistry, Information Science, Artificial Intelligence,
Electronic Circular Dichroism   Peak Property Learning   Deep Neural Network   Molecular Chirality   Spectrum Prediction  

Efficient and Interpretable Electronic Circular Dichroism Spectrum Prediction: Decoupled Peak Property Learning Academic Background Electronic Circular Dichroism (ECD) spectroscopy is a crucial tool for studying molecular chirality, particularly in asymmetric organic synthesis and the pharmaceutical industry, where it is used to distinguish the abs...

Approaching Coupled-Cluster Accuracy for Molecular Electronic Structures with Multi-Task Learning

Chemistry, Computational Chemistry, Materials Science, Information Science, Artificial Intelligence,
multi-task learning   coupled-cluster methods   molecular electronic structure   quantum chemistry   machine learning  

Machine Learning Boosts Quantum Chemistry: Predicting Molecular Electronic Structures Approaching Coupled-Cluster Accuracy Academic Background In physics, chemistry, and materials science, computational methods are key tools for uncovering the mechanisms behind diverse physical phenomena and accelerating materials design. However, quantum chemistry...

Spin-Symmetry-Enforced Solution of the Many-Body Schrödinger Equation with a Deep Neural Network

Physics, Quantum Physics, Chemistry, Computational Chemistry, Information Science, Artificial Intelligence,
deep neural networks   Schrödinger equation   spin symmetry   quantum states   photochemistry   multi-reference systems   electron correlation  

Research on Deep Learning Framework for Spin-Symmetry-Enforced Solutions to the Many-Body Schrödinger Equation: A Groundbreaking Achievement In the fields of quantum physics and quantum chemistry, the description of many-body electron systems has always been an important yet highly challenging topic. Accurately characterizing strong electron-electr...

Mechanism of Proton Release During Water Oxidation in Photosystem II

Chemistry, Physical Chemistry, Computational Chemistry, Life Sciences, Biochemistry, Biophysics,
Photosystem II   Water Oxidation   Proton Release   Photosynthesis   Quantum/Classical Simulations  

Mechanism of Proton Release during Water Oxidation in Photosystem II Academic Background Photosystem II (PSII) is the only enzyme in nature capable of catalyzing water splitting, a reaction that not only releases oxygen but also provides electrons for biomass synthesis. The water-splitting reaction releases protons into the thylakoid lumen, forming...