arXiv:2607. 02915v1 Announce Type: cross Abstract: In many scientific and engineering domains, maximizing discovery within a limited sampling budget demands strategic, observation-guided exploration.
By Binglin Ji, Anindya Sarkar, Hengchang Lu, Jens Sj\"olund, Yevgeniy Vorobeychik
arXiv:2607. 02834v1 Announce Type: new Abstract: Molecular optimization often starts from a pretrained generative model that captures a broad prior over valid molecular structures.
By Trevor Chen, Ariel Dai, Jason Yang, Riccardo De Santi, Daniel Khalil, Wenda Chu, Nate Gruver, Pranav Murugan, Alexander F. G. Goldberg, Maruan Al-Shedivat, Yisong Yue
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:2606. 08375v1 Announce Type: new Abstract: All-atom generative modeling of 3D biomolecular complexes has emerged as the dominant paradigm for predicting the structure of proteins and protein-ligand systems.
By Gianluca Scarpellini, Ron Shprints, Peter Holderrieth, Juno Nam, Pranav Murugan, Rafael G\'omez-Bombarelli, Tommi Jaakola, Maruan Al-Shedivat, Nicholas Matthew Boffi, Avishek Joey Bose
arXiv:2510. 11711v3 Announce Type: replace Abstract: This paper proposes a synergy of amortised and particle-based methods for sampling from distributions defined by unnormalised density functions.
By Sanghyeok Choi, Sarthak Mittal, V\'ictor Elvira, Jinkyoo Park, Esmeralda S. Whitammer
arXiv:2510. 09976v2 Announce Type: replace Abstract: Vision-Language-Action (VLA) models such as OpenVLA, Octo, and $\pi_0$ have shown strong generalization by leveraging large-scale demonstrations, yet their performance is still fundamentally constrained by the quality and coverage of supervised data.
By Mingyang Lyu, Yinqian Sun, Erliang Lin, Huangrui Li, Ruolin Chen, Feifei Zhao, Yi Zeng