Yangtao Chen

Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou et al.

Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows. This open-source package provides plenty of choice to the users who can run simulations with the command line options, input files, or with scripts using MLatom as a Python package, both on their computers and on the online XACS cloud computing at XACScloud.com. Computational chemists can calculate energies and thermochemical properties, optimize geometries, run molecular and quantum dynamics, and simulate (ro)vibrational, one-photon UV/vis absorption, and two-photon absorption spectra with ML, quantum mechanical, and combined models. The users can choose from an extensive library of methods containing pre-trained ML models and quantum mechanical approximations such as AIQM1 approaching coupled-cluster accuracy. The developers can build their own models using various ML algorithms. The great flexibility of MLatom is largely due to the extensive use of the interfaces to many state-of-the-art software packages and libraries.

You Wu, Zixuan Chen, Cunxu Ou et al.

Robotic manipulation in open-world environments requires reasoning across semantics, geometry, and long-horizon action dynamics. Existing hierarchical Vision-Language-Action (VLA) frameworks typically use 2D representations to connect high-level reasoning with low-level control, but lack depth awareness and temporal consistency, limiting robustness in complex 3D scenes. We propose ST-VLA, a hierarchical VLA framework using a unified 3D-4D representation to bridge perception and action. ST-VLA converts 2D guidance into 3D trajectories and generates smooth spatial masks that capture 4D spatio-temporal context, providing a stable interface between semantic reasoning and continuous control. To enable effective learning of such representations, we introduce ST-Human, a large-scale human manipulation dataset with 14 tasks and 300k episodes, annotated with 2D, 3D, and 4D supervision via a semi-automated pipeline. Using ST-Human, we train ST-VLM, a spatio-temporal vision-language model that generates spatially grounded and temporally coherent 3D representations to guide policy execution. The smooth spatial masks focus on task-relevant geometry and stabilize latent representations, enabling online replanning and long-horizon reasoning. Experiments on RLBench and real-world manipulation tasks show that \method significantly outperforms state-of-the-art baselines, improving zero-shot success rates by 44.6% and 30.3%. These results demonstrate that offloading spatio-temporal reasoning to VLMs with unified 3D-4D representations substantially improves robustness and generalization for open-world robotic manipulation. Project website: https://oucx117.github.io/ST-VLA/.

Ye Wei, Bo Peng, Ruiwen Xie et al.

A tremendous range of design tasks in materials, physics, and biology can be formulated as finding the optimum of an objective function depending on many parameters without knowing its closed-form expression or the derivative. Traditional derivative-free optimization techniques often rely on strong assumptions about objective functions, thereby failing at optimizing non-convex systems beyond 100 dimensions. Here, we present a tree search method for derivative-free optimization that enables accelerated optimal design of high-dimensional complex systems. Specifically, we introduce stochastic tree expansion, dynamic upper confidence bound, and short-range backpropagation mechanism to evade local optimum, iteratively approximating the global optimum using machine learning models. This development effectively confronts the dimensionally challenging problems, achieving convergence to global optima across various benchmark functions up to 2,000 dimensions, surpassing the existing methods by 10- to 20-fold. Our method demonstrates wide applicability to a wide range of real-world complex systems spanning materials, physics, and biology, considerably outperforming state-of-the-art algorithms. This enables efficient autonomous knowledge discovery and facilitates self-driving virtual laboratories. Although we focus on problems within the realm of natural science, the advancements in optimization techniques achieved herein are applicable to a broader spectrum of challenges across all quantitative disciplines.