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Tag: physics.chem-ph
arXiv:2603.05525v1 Announce Type: cross Abstract: Deep learning, a subfield of machine learning, has gained importance in various application areas in recent years. Its growing popularity …
arXiv:2603.05532v1 Announce Type: cross Abstract: Despite continuing hype about the role of AI in drug discovery, no "AI-discovered drugs" have so far received regulatory approval. …
arXiv:2603.06113v1 Announce Type: new Abstract: Infrared (IR) spectroscopy, a type of vibrational spectroscopy, is widely used for molecular structure determination and provides critical structural information …
arXiv:2602.17902v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly used to automate scientific workflows, yet their integration with heterogeneous computational tools remains ad …
arXiv:2602.17709v1 Announce Type: cross Abstract: All-atom molecular simulation serves as a quintessential ``computational microscope'' for understanding the machinery of life, yet it remains fundamentally limited …
arXiv:2603.03511v1 Announce Type: new Abstract: We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination …
