arXiv subjects

Zion Wang

Publications and source records attributed to Zion Wang.

3 recordsLinked to original sources

arXiv2026

UBio-MolFM: Enabling Biomolecular Dynamics at DFT Accuracy and $10^5$ Atoms with One Untuned Potential

Ion conduction, membrane permeation and metal recognition hinge on electronic structure, yet first-principles simulation reaches only hundreds of atoms. UBio-MolFM lifts that ceiling: a foundation model trained on 160 million quantum-chemical labels, its receptive field spanning non-covalent distances at near-linear cost. The barrier is cost, not principle. One untuned potential keeps force error near 20 meV/{\AA} past a thousand atoms, reproduces water's X-ray structure and ion hydration, and holds an RNA Mg$^{2+}$ site without ion-specific parameters. Cyclosporine A pays 3.5 kcal/mol in water for its permeable conformer, gated by one kinetically asymmetric hydrogen bond that a fixed-charge model flattens. In a 108,964-atom KcsA channel on one GPU, the relaxed four-ion column is anhydrous in all five replicas, in direct contact in four---the knock-on geometry ten fixed-charge simulations never form. It remains orders of magnitude costlier. Where electronic structure decides the answer, first-principles simulation is in reach.

physics.chem-ph↗

arXiv2026

FluxMoE: Decoupling Expert Residency for High-Performance MoE Serving

Mixture-of-Experts (MoE) models have become mainstream for scaling language models to hundreds of billions of expert parameters. Despite sparse expert activation, existing inference engines keep all experts GPU-resident, crowding out the key-value cache in large-batch, long-output offline workloads. We present FluxMoE, which decouples experts from physical GPU residency and adapts their footprint to available memory through a new \emph{expert paging} abstraction. FluxMoE combines PagedTensor for transparent remapping, a bandwidth-balanced hierarchy spanning losslessly compressed GPU memory and host DRAM, and a budget-aware residency planner. Unlike CPU-GPU co-inference and whole-layer offloading, FluxMoE streams weights on demand while keeping expert computation on GPUs. We implement FluxMoE atop vLLM and evaluate it on three MoE models. For GLM-4.5 on 8$\times$H20 GPUs, FluxMoE delivers up to 7.2$\times$ vLLM's throughput and 79.0\% lower average Time-Per-Output-Token (TPOT), without measurable model-quality loss using lossless compression. For Mixtral-8$\times$7B-Instruct on 2$\times$L40S GPUs, where weight-resident vLLM cannot fit, FluxMoE delivers 4.3$\times$ KTransformers's throughput and 29.1\% lower average TPOT.

cs.LG↗

arXiv2026

UBio-MolFM: A Universal Molecular Foundation Model for Bio-Systems

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.

physics.chem-ph↗