Ye Wei

Ye Wei, Rama Srinivas Varanasi, Torsten Schwarz et al.

Mass spectrometry is a widespread approach to work out what are the constituents of a material. Atoms and molecules are removed from the material and collected, and subsequently, a critical step is to infer their correct identities based from patterns formed in their mass-to-charge ratios and relative isotopic abundances. However, this identification step still mainly relies on individual user's expertise, making its standardization challenging, and hindering efficient data processing. Here, we introduce an approach that leverages modern machine learning technique to identify peak patterns in time-of-flight mass spectra within microseconds, outperforming human users without loss of accuracy. Our approach is cross-validated on mass spectra generated from different time-of-flight mass spectrometry(ToF-MS) techniques, offering the ToF-MS community an open-source, intelligent mass spectra analysis.

Shengqi Dang, Fu Chai, Jiaxin Li et al.

The rise of 3D generative models has enabled automatic 3D geometry and texture synthesis from multimodal inputs (e.g., text or images). However, these methods often ignore physical constraints and manufacturability considerations. In this work, we address the challenge of producing 3D designs that are both lightweight and self-supporting. We present DensiCrafter, a framework for generating lightweight, self-supporting 3D hollow structures by optimizing the density field. Starting from coarse voxel grids produced by Trellis, we interpret these as continuous density fields to optimize and introduce three differentiable, physically constrained, and simulation-free loss terms. Additionally, a mass regularization penalizes unnecessary material, while a restricted optimization domain preserves the outer surface. Our method seamlessly integrates with pretrained Trellis-based models (e.g., Trellis, DSO) without any architectural changes. In extensive evaluations, we achieve up to 43% reduction in material mass on the text-to-3D task. Compared to state-of-the-art baselines, our method could improve the stability and maintain high geometric fidelity. Real-world 3D-printing experiments confirm that our hollow designs can be reliably fabricated and could be self-supporting.

Zesen Lyu, Dandan Zhang, Wei Ye et al.

Spatial reasoning is a core component of human cognition, enabling individuals to perceive, comprehend, and interact with the physical world. It relies on a nuanced understanding of spatial structures and inter-object relationships, serving as the foundation for complex reasoning and decision-making. To investigate whether current vision-language models (VLMs) exhibit similar capability, we introduce Jigsaw-Puzzles, a novel benchmark consisting of 1,100 carefully curated real-world images with high spatial complexity. Based on this dataset, we design five tasks to rigorously evaluate VLMs' spatial perception, structural understanding, and reasoning capabilities, while deliberately minimizing reliance on domain-specific knowledge to better isolate and assess the general spatial reasoning capability. We conduct a comprehensive evaluation across 24 state-of-the-art VLMs. The results show that even the strongest model, Gemini-2.5-Pro, achieves only 77.14% overall accuracy and performs particularly poorly on the Order Generation task, with only 30.00% accuracy, far below the performance exceeding 90% achieved by human participants. This persistent gap underscores the need for continued progress, positioning Jigsaw-Puzzles as a challenging and diagnostic benchmark for advancing spatial reasoning research in VLMs. Our project page is at https://zesen01.github.io/jigsaw-puzzles.

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.