Snooping on the conical intersection
Tag: Computational chemistry
The design space of E(3)-equivariant atom-centred interatomic potentials
Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutioni…
Large language models for scientific discovery in molecular property prediction
Large language models (LLMs) are a form of artificial intelligence system encapsulating vast knowledge in the form of natural language. These syste…
Data-driven federated learning in drug discovery with knowledge distillation
A main challenge for artificial intelligence in scientific research is ensuring access to sufficient, high-quality data for the development of impa…
Decoupled peak property learning for efficient and interpretable electronic circular dichroism spectrum prediction
Electronic circular dichroism (ECD) spectra contain key information about molecular chirality by discriminating the absolute configurations of chir…
Identifying a highly efficient molecular photocatalytic CO2 reduction system via descriptor-based high-throughput screening
Molecular metal complexes offer opportunities for developing artificial photocatalytic systems. The search for efficient molecular photocatalytic s…
TransPeakNet for solvent-aware 2D NMR prediction via multi-task pre-training and unsupervised learning
Nuclear Magnetic Resonance (NMR) spectroscopy is essential for revealing molecular structure, electronic environment, and dynamics. Accurate NMR sh…
Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning
Designing molecules with desirable properties is a critical endeavor in drug discovery. Because of recent advances in deep learning, molecular gene…
Revealing the molecular interplay of coverage, wettability, and capacitive response at the Pt(111)-water solution interface under bias
While electrified interfaces are crucial for electrocatalysis and corrosion, their molecular morphology remains largely unknown. Through highly rea…