arXiv:2609.21151v1 Announce Type: cross
Abstract: Molecular solubility directly affects key aspects of molecular development such as reaction feasibility, formulation performance, separation efficien...
By Thao Nguyen, Saman Shafaei, Zhengyi Zhang, Huimin Zhao, Heng Ji
arXiv:2610.02574v1 Announce Type: new
Abstract: High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple mo...
By Vansh Ramani, Har Ashish Arora, Dhairya Kuchhal, Sayan Ranu, Tarak Karmakar
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:2606. 13477v1 Announce Type: cross Abstract: Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications.
By Tianyi Ma, Yijun Ma, Zehong Wang, Weixiang Sun, Ziming Li, Connor R. Schmidt, Chuxu Zhang, Matthew J. Webber, Yanfang Ye
High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple molecular structure with thermodynamic behavior acr...
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