arXiv:2607. 20551v1 Announce Type: cross Abstract: Effective molecular representation learning is crucial for accurate molecular property prediction.
By Tianming Han, Li Zhang, Qi Zhao
arXiv:2609.00189v1 Announce Type: new
Abstract: Goal-directed optimization is essential for steering molecular generators to propose candidates with desired properties. However, it is often implement...
By Shiyun Wa, Yifei Wang, Anna G. Green, Simone Sciabola, Ye Wang
arXiv:2606. 04100v1 Announce Type: new Abstract: Machine learning interatomic potentials (MLIPs) enable efficient and accurate atomistic simulations but depend critically on the quality and diversity of the training data.
By Joanna Zou, Fraser Birks, Dallas Foster, Youssef Marzouk
arXiv:2608. 13800v1 Announce Type: new Abstract: Transition path sampling (TPS) aims to efficiently generate rare molecular transition trajectories between metastable states and is essential for understanding biomolecular mechanisms.
By Jingqian Liu, Yu-Hsiang Wang, Yanru Qu, Ge Liu
arXiv:2607. 28553v1 Announce Type: new Abstract: Predicting the 3D structures of atomic systems is fundamental to advancing material science and drug discovery.
By Shentong Mo, Yatao Bian
arXiv:2607. 14486v1 Announce Type: cross Abstract: Machine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and foundation fine-tuning workflows.
By Sheng Bi, Yi-Ze Wang, Jun Cheng