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Renxi Liu

Publications and source records attributed to Renxi Liu.

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Experience Funnel: A State-Policy Alternating Loop for Self-Evolving Agents

Autonomous agents powered by large language models (LLMs) continuously accumulate experience through interaction, creating an opportunity to improve future behavior through self-evolution. A fundamental challenge is how to transform abundant, task-specific interaction experience into reusable model competence without sacrificing the ability to adapt rapidly to newly observed evidence. Explicit textual states, such as skills and agent harnesses, provide fast, human-readable and editable adaptation, but incur persistent dependence on external context; parametric policies provide compact and reusable competence, but are substantially slower to update. We present \textit{Experience Funnel}, a self-evolving framework that couples fast state adaptation with slow policy consolidation in an alternating loop. Interaction trajectories are first distilled into an explicit textual state, where newly acquired experience can be rapidly incorporated and validated. The framework then selectively identifies state-enabled behavior that remains useful across state revisions and consolidates it into the policy through transition-aware distillation. The updated state--policy pair subsequently generates new rollouts, providing fresh evidence for the next round of state adaptation and policy consolidation. Experiments across diverse agent benchmarks show that \textit{Experience Funnel} consistently improves agent capability over state-only evolution and policy-internalization approaches, while progressively converting useful explicit experience into autonomous policy competence.

cs.CL

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.

cs.CL

Understanding the Density Maximum of Water with Machine Learned Potentials

After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 {\deg}C. For nearly a century, this phenomenon has been qualitatively attributed to a mixture of ordered and disordered structures. Herein, we employ a deep neural network to train a machine learned (ML) interatomic potential for water using electronic structure data from advanced density functional theory. Notably, molecular dynamics simulations with the ML potential reproduce both the experimental water density anomaly and the thermal expansion coefficient. Detailed structural analysis of the computed hydrogen-bond network reveals that the density anomaly arises from an emergent liquid structure that retains nearly ideal tetrahedral coordination at short range but collapses at intermediate range. Our findings point to a more delicate mechanism causing the density maximum than the conventional picture, emphasizing the collective roles of structural orderings at different length scales.

physics.chem-ph

AgentCollab: A Self-Evaluation-Driven Collaboration Paradigm for Efficient LLM Agents

Autonomous agents powered by large language models (LLMs) perform complex tasks through long-horizon reasoning and tool interaction, where a fundamental trade-off arises between execution efficiency and reasoning robustness. Models at different capability-cost levels offer complementary advantages: lower-cost models enable fast execution but may struggle on difficult reasoning segments, while stronger models provide more robust reasoning at higher computational cost. We present AgentCollab, a self-driven collaborative inference framework that dynamically coordinates models with different reasoning capacities during agent execution. Instead of relying on external routing modules, the framework uses the agent's own self-reflection signal to determine whether the current reasoning trajectory is making meaningful progress, and escalates control to a stronger reasoning tier only when necessary. To further stabilize long-horizon execution, we introduce a difficulty-aware cumulative escalation strategy that allocates additional reasoning budget based on recent failure signals. In our experiments, we instantiate this framework using a two-level small-large model setting. Experiments on diverse multi-step agent benchmarks show that AgentCollab consistently improves the accuracy-efficiency Pareto frontier of LLM agents.

cs.CL

DLLM Agent: See Farther, Run Faster

Diffusion large language models (DLLMs) have emerged as an alternative to autoregressive (AR) decoding with appealing efficiency and modeling properties, yet their implications for agentic multi-step decision making remain underexplored. We ask a concrete question: when the generation paradigm is changed but the agent framework and supervision are held fixed, do diffusion backbones induce systematically different planning and tool-use behaviors, and do these differences translate into end-to-end efficiency gains? We study this in a controlled setting by instantiating DLLM and AR backbones within the same agent workflow (DeepDiver) and performing matched agent-oriented fine-tuning on the same trajectory data, yielding diffusion-backed DLLM Agents and directly comparable AR agents. Across benchmarks and case studies, we find that, at comparable accuracy, DLLM Agents are on average over 30% faster end to end than AR agents, with some cases exceeding 8x speedup. Conditioned on correct task completion, DLLM Agents also require fewer interaction rounds and tool invocations, consistent with higher planner hit rates that converge earlier to a correct action path with less backtracking. We further identify two practical considerations for deploying diffusion backbones in tool-using agents. First, naive DLLM policies are more prone to structured tool-call failures, necessitating stronger tool-call-specific training to emit valid schemas and arguments. Second, for multi-turn inputs interleaving context and action spans, diffusion-style span corruption requires aligned attention masking to avoid spurious context-action information flow; without such alignment, performance degrades. Finally, we analyze attention dynamics across workflow stages and observe paradigm-specific coordination patterns, suggesting stronger global planning signals in diffusion-backed agents.

cs.CL

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.

cs.CL

Towards Efficient Agents: A Co-Design of Inference Architecture and System

The rapid development of large language model (LLM)-based agents has unlocked new possibilities for autonomous multi-turn reasoning and tool-augmented decision-making. However, their real-world deployment is hindered by severe inefficiencies that arise not from isolated model inference, but from the systemic latency accumulated across reasoning loops, context growth, and heterogeneous tool interactions. This paper presents AgentInfer, a unified framework for end-to-end agent acceleration that bridges inference optimization and architectural design. We decompose the problem into four synergistic components: AgentCollab, a hierarchical dual-model reasoning framework that balances large- and small-model usage through dynamic role assignment; AgentSched, a cache-aware hybrid scheduler that minimizes latency under heterogeneous request patterns; AgentSAM, a suffix-automaton-based speculative decoding method that reuses multi-session semantic memory to achieve low-overhead inference acceleration; and AgentCompress, a semantic compression mechanism that asynchronously distills and reorganizes agent memory without disrupting ongoing reasoning. Together, these modules form a Self-Evolution Engine capable of sustaining efficiency and cognitive stability throughout long-horizon reasoning tasks. Experiments on the BrowseComp-zh and DeepDiver benchmarks demonstrate that through the synergistic collaboration of these methods, AgentInfer reduces ineffective token consumption by over 50%, achieving an overall 1.8-2.5 times speedup with preserved accuracy. These results underscore that optimizing for agentic task completion-rather than merely per-token throughput-is the key to building scalable, efficient, and self-improving intelligent systems.

cs.CL

ABACUS: An Electronic Structure Analysis Package for the AI Era

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and molecular dynamics functions and is compatible with both plane-wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn-Sham DFT, stochastic DFT, orbital-free DFT, and real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as DPA models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several AI-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, HamGNN, etc.

cond-mat.mtrl-sci

Investigating CO Adsorption on Cu(111) and Rh(111) Surfaces Using Machine Learning Exchange-Correlation Functionals

The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a critical barrier in surface chemistry. While hybrid functionals such as HSE06 partially resolve this discrepancy, their prohibitive computational cost limits broader applications. We tackle this issue by adopting the Deep Kohn-Sham (DeePKS) method to train machine-learned exchange-correlation functionals. Principal component analysis reveals that the input descriptors for electronic structures separate distinctly across different chemical environments, enabling the DeePKS models to generalize to multi-element systems. We train system-specific DeePKS models for transition-metal surfaces Cu(111) and Rh(111). These models successfully recover experimental site preferences, yielding adsorption energy differences of about 10 meV compared to HSE06. Furthermore, a single model for the two surfaces is trained, and the model achieves comparable accuracy in predicting not only adsorption energies and site preference but also potential energy surfaces and relaxed surface adsorption structures. The above work demonstrates a promising path towards universal models, enabling catalyst exploration with hybrid functional accuracy at substantially reduced cost.

cond-mat.mtrl-sci

A Deep Learning Framework for the Electronic Structure of Water: Towards a Universal Model

Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency. We present an enhanced machine-learning Deep Kohn-Sham (DeePKS) method for improved electronic structure, DeePKS-ES, that overcomes this dilemma. By incorporating the Hamiltonian matrix and their eigenvalues and eigenvectors into the loss function, we establish a universal model for water systems, which can reproduce high-level hybrid functional (HSE06) electronic properties from inexpensive generalized gradient approximation (PBE) calculations. Validated across molecular clusters and liquid-phase simulations, our approach reliably predicts key electronic structure properties such as band gaps and density of states, as well as total energy and atomic forces. This work bridges quantum-mechanical precision with scalable computation, offering transformative opportunities for modeling aqueous systems in catalysis, climate science, and energy storage.

physics.chem-ph

Exploring the energy landscape of aluminas through machine learning interatomic potential

Aluminum oxide (alumina, Al$_2$O$_3$) exists in various structures and has broad industrial applications. While the crystal structure of $α$-Al$_2$O$_3$ is well-established, those of transitional aluminas remain highly debated. In this study, we propose a universal machine learning interatomic potential (MLIP) for aluminas, trained using the neuroevolution potential (NEP) approach. The dataset is constructed through iterative training and farthest point sampling, ensuring the generation of the most representative configurations for an exhaustive sampling of the potential energy surface. The accuracy and generality of the potential are validated through simulations under a wide range of conditions, including high temperatures and pressures. A phase diagram is presented that includes both transitional aluminas and $α$-Al$_2$O$_3$ based on the NEP. We also successfully extrapolate the phase diagram of aluminas under extreme conditions ([0, 4000] K and [0, 200] GPa ranges of temperature and pressure, respectively), while maintaining high accuracy in describing their properties under more moderate conditions. Furthermore, combined with our developed structure search workflow, the NEP provides an evaluation of existing $γ$-Al$_2$O$_3$ structure models. The NEP developed in this work enables highly accurate dynamic simulations of various aluminas on larger scales and longer timescales, while also offering new insights into the study of transitional aluminas structures.

cond-mat.mtrl-sci

Characterization of the Hydrogen-Bond Network in High-Pressure Water by Deep Potential Molecular Dynamics

The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e., 1, 1.115 and 1.24 g/cm3 are directly evaluated from 512-water MD trajectories, which are in quantitative agreement with the experiments. We propose a new method to decompose the computed SSF and identify the changes in SSF with respect to the changes in H-bond structures. We find a larger water density results in a higher probability for one or two non-H-bonded water molecules to be inserted into the inner shell, explaining the changes in the tetrahedrality of water under pressure. We predict that the structure of the accepting end of water molecules is more easily influenced by the pressure than the donating end. Our work sheds new light on explaining the SSF and H-bond properties in related fields.

physics.chem-ph

Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic energy density $τ$, the meta-generalized-gradient approximation (meta-GGA) family of functionals achieves better accuracy and flexibility while retaining the efficiency of semi-local functionals. The SCAN meta-GGA functional has been proven to yield accurate results for solid and molecular systems. We implement meta-GGA functionals with both numerical atomic orbitals and plane wave basis in the ABACUS package. Apart from the exchange-correlation potential, we also discuss the evaluation of force and stress. To validate our implementation, we perform finite-difference tests and convergence tests with the SCAN meta-GGA functional. We further test water hexamers, weakly interacting molecules of the S22 dataset, as well as 13 semiconductors. The results show satisfactory agreements with previous calculations and available experimental values.

cond-mat.mtrl-sci

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.

physics.chem-ph

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.

physics.chem-ph