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Researcher profile

Renxi Liu

Renxi Liu contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Computation and Languagephysics.chem-phphysics.comp-phMachine Learning

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Published work

4 published item(s)

preprint2026arXiv

PSD: Pushing the Pareto Frontier of Diffusion LLMs via Parallel Speculative Decoding

Diffusion large language models (dLLMs) generate text by iteratively denoising masked token sequences. Although dLLMs can predict all masked positions in parallel within each step, the large number of denoising iterations still makes inference expensive. This cost can be reduced spatially by unmasking multiple tokens per step, or temporally by collapsing multiple denoising steps into one verification call. We propose Parallel Speculative Decoding (PSD), a training-free framework that jointly improves inference along both axes. Using the confidence scores from a single forward pass, PSD selects positions to unmask via a configurable, adaptive unmasking policy and constructs multi-depth speculative drafts without extra model calls. A final batched verification pass then applies hierarchical acceptance, keeping the deepest draft that remains consistent with the updated predictions. Experiments on three dLLMs across reasoning and code generation tasks show that PSD achieves favorable trade-offs between inference efficiency and generation quality, reaching up to $5.5\times$ tokens per forward pass with accuracy comparable to greedy decoding.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Revisiting Judge Decoding from First Principles via Training-Free Distributional Divergence

Judge Decoding accelerates LLM inference by relaxing the strict verification of Speculative Decoding, yet it typically relies on expensive and noisy supervision. In this work, we revisit this paradigm from first principles, revealing that the ``criticality'' scores learned via costly supervision are intrinsically encoded in the draft-target distributional divergence. We theoretically prove a structural correspondence between learned linear judges and Kullback-Leibler (KL) divergence, demonstrating they rely on the same underlying logit primitives. Guided by this, we propose a simple, training-free verification mechanism based on KL divergence. Extensive experiments across reasoning and coding benchmarks show that our method matches or outperforms complex trained judges (e.g., AutoJudge), offering superior robustness to domain shifts and eliminating the supervision bottleneck entirely.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for high-level QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training a ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn-Sham (DeePKS), a ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely-matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model, and then use the DeePKS model to label a much larger amount of configurations to train a ML potential. This scheme for periodic systems is implemented in a DFT package ABACUS, which is open-source and ready for use in various applications.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Structural and Dynamic Properties of Solvated Hydroxide and Hydronium Ions in Water from Ab Initio Modeling

Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient exchange-correlation functional in elucidating the amphiphilic nature and the ubiquitous proton transfer behaviors of the two ions. By adopting the strongly-constrained and appropriately normed (SCAN) meta-GGA functional in AIMD simulations, we systematically examine the amphiphilic properties, the solvation structures, the electronic structures, and the dynamic properties of the two water ions. In particular, we compare these results to those predicted by the PBE0-TS functional, which is an accurate yet computationally more expensive exchange-correlation functional. We demonstrate that the general-purpose SCAN functional provides a reliable choice in describing the two water ions. Specifically, in the SCAN picture of water ions, the appearance of the fourth and fifth hydrogen bonds near hydroxide stabilizes the pot-like shape solvation structure and suppresses the structural diffusion, while the hydronium stably donates three hydrogen bonds to its neighbors. As a result, hydroxide prefers the stepwise proton transfer (PT) while hydronium prefers the concerted PT behavior. Consequently, hydroxide diffuses slower than hydronium in water, which is consistent with the experiments.

0 citations0 reviewsNo code linkedOpen access