most citedEquivariant Spherical Transformer for Efficient Molecular Modeling

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cs.LG2026

Monkey King Bang: A Unified Scientific Multimodal Foundation Model

Hesen Chen, Xinyu Su, Xiaomeng Yang +11

Scientific discovery is increasingly shifting from isolated disciplines to multi-domain reasoning, and AI for science faces a similar transition. Existing systems are either specia…

cs.LG2026

Nested Spatio-Temporal Time Series Forecasting

Yinghao Ai, Yukai Zhou, Ruoxi Jiang +8

Spatiotemporal forecasting is critical for real-world applications like traffic management, yet capturing reliable interactions remains challenging under noisy and non-stationary c…

cs.LG2026

FLAG: Foundation model representation with Latent diffusion Alignment via Graph for spatial gene expression prediction

Qi Si, Penglei Wang, Yushuai Wu +5

Predicting spatial gene expression from routine H\&E enables large-scale molecular profiling, yet current models treat this as isolated pointwise tasks, thereby overlooking essenti…

cs.LG2026

Equivariant Asynchronous Diffusion: An Adaptive Denoising Schedule for Accelerated Molecular Conformation Generation

Junyi An, Chao Qu, Yun-Fei Shi +3

Recent 3D molecular generation methods primarily use asynchronous auto-regressive or synchronous diffusion models. While auto-regressive models build molecules sequentially, they'r…

cs.LG2026★ 1 cited

A Pre-trained Reaction Embedding Descriptor Capturing Bond Transformation Patterns

Weiqi Liu, Fenglei Cao, Yuan Qi +1

With the rise of data-driven reaction prediction models, effective reaction descriptors are crucial for bridging the gap between real-world chemistry and digital representations. H…

cs.LG2025

Guiding Diffusion Models with Reinforcement Learning for Stable Molecule Generation

Zhijian Zhou, Junyi An, Zongkai Liu +5

Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks…