arXiv:2607. 28079v1 Announce Type: new Abstract: Chemical property prediction plays a critical role in accelerating scientific discovery in chemistry, materials science, and drug development.
By Tianyou Bai, Huan Wang, Mingchen Gao, Fangyue Lin, Pinze Ren, Zhenlin Zhao, Siming Dong
arXiv:2507. 03853v2 Announce Type: replace Abstract: We introduce OrbitAll, a geometry- and physics-informed deep learning framework that encodes any molecular system with arbitrary charges, spins, and environmental effects using electronic structure information.
By Beom Seok Kang, Vignesh C. Bhethanabotla, Amin Tavakoli, Maurice D. Hanisch, Arimitsu Horikawa-Strakovsky, Miguel Nouman, Danish Khan, William A. Goddard III, Anima Anandkumar
arXiv:2607. 05736v1 Announce Type: new Abstract: Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics.
By Qiwei Han, Chi Zhou, Ruobing Wang, Zheng Ma
arXiv:2606. 11382v1 Announce Type: new Abstract: Deep learning models facilitate the discovery of molecules with tailored properties among billions of candidate compounds.
By Emily Nguyen, Yongchan Hong, Harsh Toshniwal, Yan Liu, Andreas Luttens
arXiv:2607. 03513v1 Announce Type: cross Abstract: We present AquaGen, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD).
By Emmanuel Bengio, Sanjeev Raja, Yui Tik Pang, Kerstin Klaeser, Cristian Gabellini, Nikhil Shenoy, Francesco Di Giovanni, Prudencio Tossou
arXiv:2602. 22822v3 Announce Type: replace Abstract: Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deploy in practice.
By Yunhua Zhong, Yixuan Tang, Yifan Li, Pan Liu, Zhiwen Yang, Jie Yang, Jun Xia