Zion Wang

Lin Huang, Arthur Jiang, XiaoLi Liu et al.

All-atom molecular simulation serves as a quintessential ``computational microscope'' for understanding the machinery of life, yet it remains fundamentally limited by the trade-off between quantum-mechanical (QM) accuracy and biological scale. We present UBio-MolFM, a universal foundation model framework specifically engineered to bridge this gap. UBio-MolFM introduces three synergistic innovations: (1) UBio-Mol26, a large bio-specific dataset constructed via a multi-fidelity ``Two-Pronged Strategy'' that combines systematic bottom-up enumeration with top-down sampling of native protein environments (up to 1,200 atoms); (2) E2Former-V2, a linear-scaling equivariant transformer that integrates Equivariant Axis-Aligned Sparsification (EAAS) and Long-Short Range (LSR) modeling to capture non-local physics with up to ~4x higher inference throughput in our large-system benchmarks; and (3) a Three-Stage Curriculum Learning protocol that transitions from energy initialization to energy-force consistency, with force-focused supervision to mitigate energy offsets. Rigorous benchmarking across microscopic forces and macroscopic observables -- including liquid water structure, ionic solvation, and peptide folding -- demonstrates that UBio-MolFM achieves ab initio-level fidelity on large, out-of-distribution biomolecular systems (up to ~1,500 atoms) and realistic MD observables. By reconciling scalability with quantum precision, UBio-MolFM provides a robust, ready-to-use tool for the next generation of computational biology.

Qingxiu Liu, Cyril Y. He, Hanser Jiang et al.

Mixture-of-Experts (MoE) models have become a dominant paradigm for scaling large language models, but their rapidly growing parameter sizes introduce a fundamental inefficiency during inference: most expert weights remain idle in GPU memory while competing with performance-critical runtime state such as the key-value (KV) cache. Since KV cache capacity directly determines serving throughput, this mismatch leads to underutilized memory and degraded performance. In this paper, we present FluxMoE, a new MoE inference system that decouples expert parameters from persistent GPU residency. FluxMoE introduces an expert paging abstraction that treats expert weights as streamed, transient resources, materializing them on demand and evicting them immediately after use, allowing GPU memory to be preferentially allocated to throughput-critical runtime state. We implement FluxMoE atop vLLM to enable efficient MoE inference under severe memory constraints. Experimental results demonstrate that FluxMoE achieves up to 3.0$\times$ throughput gains over vLLM in memory-intensive regimes, without compromising model fidelity.