arXiv subjects

Fang Sun

Publications and source records attributed to Fang Sun.

At least 19 recordsLinked to original sources

arXiv2026

RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning

Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial search space makes this task challenging even for expert chemists. Traditional methods combine tree search with offline-trained value networks that score candidates in isolation, without reasoning about complete multi-step routes. Recent work leverages Large Language Models (LLMs) for this task, but relies on simple interfaces that limit exploration of the full search space. We introduce RetroAgent, an LLM agent that bridges symbolic search and neural reasoning through a harness with structured memory. Through memory and chemistry tools, the agent observes the full search state, including explored routes, available alternatives, and properties of intermediates, enabling informed decisions grounded in both global progress and domain knowledge. Experiments on in-distribution and out-of-distribution benchmarks demonstrate that RetroAgent delivers strong performance and generalization.

cs.AI↗

arXiv2026

Can Current Agents Close the Discovery-to-Application Gap? A Case Study in Minecraft

Discovering causal regularities and applying them to build functional systems--the discovery-to-application loop--is a hallmark of general intelligence, yet evaluating this capacity has been hindered by the vast complexity gap between scientific discovery and real-world engineering. We introduce SciCrafter, a Minecraft-based benchmark that operationalizes this loop through parameterized redstone circuit tasks. Agents must ignite lamps in specified patterns (e.g., simultaneously or in timed sequences); scaling target parameters substantially increases construction complexity and required knowledge, forcing genuine discovery rather than reliance on memorized solutions. Evaluating frontier models including GPT-5.2, Gemini-3-Pro, and Claude-Opus-4.5 under a general-purpose code agent scaffold, we find that all plateau at approximately 26% success rate. To diagnose these failures, we decompose the loop into four capacities--knowledge gap identification, experimental discovery, knowledge consolidation, and knowledge application--and design targeted interventions whose marginal contributions serve as proxies for corresponding gaps. Our analysis reveals that although the general knowledge application capability still remains as the biggest gap across all models, for frontier models the knowledge gap identification starts to become a major hurdle--indicating the bottleneck is shifting from solving problems right to raising the right problems for current AI. We release SciCrafter as a diagnostic probe for future research on AI systems that navigate the full discovery-to-application loop.

cs.AI↗

arXiv2026

DMamba: Decomposition-enhanced Mamba for Time Series Forecasting

State Space Models (SSMs), particularly Mamba, have shown potential in long-term time series forecasting. However, existing Mamba-based architectures often struggle with datasets characterized by non-stationary patterns. A key observation from time series theory is that the statistical nature of inter-variable relationships differs fundamentally between the trend and seasonal components of a decomposed series. Trend relationships are often driven by a few common stochastic factors or long-run equilibria, suggesting that they reside on a lower-dimensional manifold. In contrast, seasonal relationships involve dynamic, high-dimensional interactions like phase shifts and amplitude co-movements, requiring more expressive modeling. In this paper, we propose DMamba, a novel forecasting model that explicitly aligns architectural complexity with this component-specific characteristic. DMamba employs seasonal-trend decomposition and processes the components with specialized, differentially complex modules: a variable-direction Mamba encoder captures the rich, cross-variable dynamics within the seasonal component, while a simple Multi-Layer Perceptron (MLP) suffices to learn from the lower-dimensional inter-variable relationships in the trend component. Extensive experiments on diverse datasets demonstrate that DMamba sets a new state-of-the-art (SOTA), consistently outperforming both recent Mamba-based architectures and leading decomposition-based models.

cs.LG↗

arXiv2025

CORGI: GNNs with Convolutional Residual Global Interactions for Lagrangian Simulation

Partial differential equations (PDEs) are central to dynamical systems modeling, particularly in hydrodynamics, where traditional solvers often struggle with nonlinearity and computational cost. Lagrangian neural surrogates such as GNS and SEGNN have emerged as strong alternatives by learning from particle-based simulations. However, these models typically operate with limited receptive fields, making them inaccurate for capturing the inherently global interactions in fluid flows. Motivated by this observation, we introduce Convolutional Residual Global Interactions (CORGI), a hybrid architecture that augments any GNN-based solver with a lightweight Eulerian component for global context aggregation. By projecting particle features onto a grid, applying convolutional updates, and mapping them back to the particle domain, CORGI captures long-range dependencies without significant overhead. When applied to a GNS backbone, CORGI achieves a 57% improvement in rollout accuracy with only 13% more inference time and 31% more training time. Compared to SEGNN, CORGI improves accuracy by 49% while reducing inference time by 48% and training time by 30%. Even under identical runtime constraints, CORGI outperforms GNS by 47% on average, highlighting its versatility and performance on varied compute budgets.

cs.LG↗

arXiv2025

Accelerating Time Series Foundation Models with Speculative Decoding

Time series forecasting drives operational decisions under tight latency budgets, and autoregressive time series foundation models (TSFMs) increasingly deliver the most accurate forecasts. That accuracy is paid for at inference, since a horizon of $H$ steps takes $\lceil H / P\rceil$ sequential forward passes of a large model, so latency grows with exactly the long horizons these models are prized for. Yet a far cheaper model predicts most next patches nearly as well as the large one, and causal models can verify a block of future patches in one parallel pass even though they generate them one at a time. These are precisely the conditions under which speculative decoding thrives in LLMs, but its ingredients are all defined over discrete vocabularies. We therefore develop speculative decoding for continuous patch autoregression. A cheap draft proposes $K$ future patches, and the target verifies all of them in a single causal pass, accepting each by a log-domain Gaussian likelihood-ratio test and correcting the first rejection with its own prediction. We prove that the accelerated output stays within a squared-error radius of target-only decoding set by an acceptance temperature, and that throughput follows a capped-geometric law that makes speedups predictable before deployment. The method delivers up to $3.0 \times$ inference speedup at accuracy between target and draft across five TSFM families, and we characterize which architectures admit single-pass verification and when speculation does not pay.

cs.LG↗

arXiv2025

Why Are We Moral? An LLM-based Agent Simulation Approach to Study Moral Evolution

The evolution of morality presents a puzzle: natural selection should favor self-interest, yet humans developed moral systems promoting altruism. Traditional approaches must abstract away cognitive processes, leaving open how cognitive factors shape moral evolution. We introduce an LLM-based agent simulation framework that brings cognitive realism to this question: agents with varying moral dispositions perceive, remember, reason, and decide in a simulated prehistoric hunter-gatherer society. This enables us to manipulate factors that traditional models cannot represent -- such as moral type observability and communication bandwidth -- and to discover emergent cognitive mechanisms from agent interactions. Across 20 runs spanning four settings, we find that cooperation and mutual help are the central driver of evolutionary survival, with universal and reciprocal morality exhibiting the most stable outcomes across conditions while selfishness is strongly disfavoured. Beyond cooperation itself, we further identify cognition as a central mediator -- most clearly through a cost of moral judgment that shifts the winning moral type across settings, with a self-purging effect among selfish agents as an additional cognitive pattern. We validate robustness across multiple LLM backbones, architecture ablations, and prompt sensitivity analyses. This work establishes LLM-based simulation as a powerful new paradigm to complement traditional research in evolutionary biology and anthropology, opening new avenues for investigating the complexities of moral and social evolution.

cs.MA↗

arXiv2025

Enhancing Document-Level Question Answering via Multi-Hop Retrieval-Augmented Generation with LLaMA 3

This paper presents a novel Retrieval-Augmented Generation (RAG) framework tailored for complex question answering tasks, addressing challenges in multi-hop reasoning and contextual understanding across lengthy documents. Built upon LLaMA 3, the framework integrates a dense retrieval module with advanced context fusion and multi-hop reasoning mechanisms, enabling more accurate and coherent response generation. A joint optimization strategy combining retrieval likelihood and generation cross-entropy improves the model's robustness and adaptability. Experimental results show that the proposed system outperforms existing retrieval-augmented and generative baselines, confirming its effectiveness in delivering precise, contextually grounded answers.

cs.CL↗

arXiv2025

FD-Bench: A Modular and Fair Benchmark for Data-driven Fluid Simulation

Data-driven modeling of fluid dynamics has advanced rapidly with neural PDE solvers, yet a fair and strong benchmark remains fragmented due to the absence of unified PDE datasets and standardized evaluation protocols. Although architectural innovations are abundant, fair assessment is further impeded by the lack of clear disentanglement between spatial, temporal and loss modules. In this paper, we introduce FD-Bench, the first fair, modular, comprehensive and reproducible benchmark for data-driven fluid simulation. FD-Bench systematically evaluates 85 baseline models across 10 representative flow scenarios under a unified experimental setup. It provides four key contributions: (1) a modular design enabling fair comparisons across spatial, temporal, and loss function modules; (2) the first systematic framework for direct comparison with traditional numerical solvers; (3) fine-grained generalization analysis across resolutions, initial conditions, and temporal windows; and (4) a user-friendly, extensible codebase to support future research. Through rigorous empirical studies, FD-Bench establishes the most comprehensive leaderboard to date, resolving long-standing issues in reproducibility and comparability, and laying a foundation for robust evaluation of future data-driven fluid models. The code is open-sourced at https://github.com/WillDreamer/FD-Bench.

physics.flu-dyn↗

arXiv2024

Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics

Accurately predicting long-horizon molecular dynamics (MD) trajectories remains a significant challenge, as existing deep learning methods often struggle to retain fidelity over extended simulations. We hypothesize that one key factor limiting accuracy is the difficulty of capturing interactions that span distinct spatial and temporal scales, ranging from high-frequency local vibrations to low-frequency global conformational changes. To address these limitations, we propose Graph Fourier Neural ODEs (GF-NODE), integrating a graph Fourier transform for spatial frequency decomposition with a Neural ODE framework for continuous-time evolution. Specifically, GF-NODE first decomposes molecular configurations into multiple spatial frequency modes using the graph Laplacian, then evolves the frequency components in time via a learnable Neural ODE module that captures both local and global dynamics, and finally reconstructs the updated molecular geometry through an inverse graph Fourier transform. By explicitly modeling high- and low-frequency phenomena in this unified pipeline, GF-NODE captures long-range correlations and local fluctuations more effectively. We provide theoretical insight through heat equation analysis on a simplified diffusion model, demonstrating how graph Laplacian eigenvalues can determine temporal dynamics scales, and crucially validate this correspondence through comprehensive empirical analysis on real molecular dynamics trajectories showing quantitative spatial-temporal correlations across diverse molecular systems. Experimental results on challenging MD benchmarks demonstrate that GF-NODE achieves state-of-the-art accuracy while preserving essential geometrical features over extended simulations. These findings highlight the promise of bridging spectral decomposition with continuous-time modeling to improve the robustness and predictive power of MD simulations.

cs.LG↗

arXiv2024

Automated Molecular Concept Generation and Labeling with Large Language Models

Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molecular science, CMs are less common than black-box models like Graph Neural Networks (GNNs), due to their need for predefined concepts and manual labeling. This paper introduces the Automated Molecular Concept (AutoMolCo) framework, which leverages Large Language Models (LLMs) to automatically generate and label predictive molecular concepts. Through iterative concept refinement, AutoMolCo enables simple linear models to outperform GNNs and LLM in-context learning on several benchmarks. The framework operates without human knowledge input, overcoming limitations of existing CMs while maintaining explainability and allowing easy intervention. Experiments on MoleculeNet and High-Throughput Experimentation (HTE) datasets demonstrate that AutoMolCo-induced explainable CMs are beneficial for molecular science research.

cs.AI↗

arXiv2023

Persistence of sub-chain groups

In this work, we present a generalization of extended persistent homology to filtrations of graded sub-groups by defining relative homology in this setting. Our work provides a more comprehensive and flexible approach to get an algebraic invariant overcoming the limitations of the standard approach. The main contribution of our work is the development of a stability theorem for extended persistence modules using an extension of the definition of interleaving and the rectangle measure. This stability theorem is a crucial property for the application of mathematical tools in data analysis. We apply the stability theorem to extended persistence modules obtained from extended path homology of directed graphs and extended homology of hypergraphs, which are two important examples in topological data analysis.

math.AT↗

arXiv2023

A Comprehensive Survey on Deep Graph Representation Learning

Graph representation learning aims to effectively encode high-dimensional sparse graph-structured data into low-dimensional dense vectors, which is a fundamental task that has been widely studied in a range of fields, including machine learning and data mining. Classic graph embedding methods follow the basic idea that the embedding vectors of interconnected nodes in the graph can still maintain a relatively close distance, thereby preserving the structural information between the nodes in the graph. However, this is sub-optimal due to: (i) traditional methods have limited model capacity which limits the learning performance; (ii) existing techniques typically rely on unsupervised learning strategies and fail to couple with the latest learning paradigms; (iii) representation learning and downstream tasks are dependent on each other which should be jointly enhanced. With the remarkable success of deep learning, deep graph representation learning has shown great potential and advantages over shallow (traditional) methods, there exist a large number of deep graph representation learning techniques have been proposed in the past decade, especially graph neural networks. In this survey, we conduct a comprehensive survey on current deep graph representation learning algorithms by proposing a new taxonomy of existing state-of-the-art literature. Specifically, we systematically summarize the essential components of graph representation learning and categorize existing approaches by the ways of graph neural network architectures and the most recent advanced learning paradigms. Moreover, this survey also provides the practical and promising applications of deep graph representation learning. Last but not least, we state new perspectives and suggest challenging directions which deserve further investigations in the future.

cs.LG↗

arXiv2023

GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow

Designing molecules that bind to specific target proteins is a fundamental task in drug discovery. Recent models leverage geometric constraints to generate ligand molecules that bind cohesively with specific protein pockets. However, these models cannot effectively generate 3D molecules with 2D skeletal curtailments and property constraints, which are pivotal to drug potency and development. To tackle this challenge, we propose GraphVF, a variational flow-based framework that combines 2D topology and 3D geometry, for controllable generation of binding 3D molecules. Empirically, our method achieves state-of-the-art binding affinity and realistic sub-structural layouts for protein-specific generation. In particular, GraphVF represents the first controllable geometry-aware, protein-specific molecule generation method, which can generate binding 3D molecules with tailored sub-structures and physio-chemical properties. Our code is available at https://github.com/Franco-Solis/GraphVF-code.

q-bio.BM↗

arXiv2022

DisenPOI: Disentangling Sequential and Geographical Influence for Point-of-Interest Recommendation

Point-of-Interest (POI) recommendation plays a vital role in various location-aware services. It has been observed that POI recommendation is driven by both sequential and geographical influences. However, since there is no annotated label of the dominant influence during recommendation, existing methods tend to entangle these two influences, which may lead to sub-optimal recommendation performance and poor interpretability. In this paper, we address the above challenge by proposing DisenPOI, a novel Disentangled dual-graph framework for POI recommendation, which jointly utilizes sequential and geographical relationships on two separate graphs and disentangles the two influences with self-supervision. The key novelty of our model compared with existing approaches is to extract disentangled representations of both sequential and geographical influences with contrastive learning. To be specific, we construct a geographical graph and a sequential graph based on the check-in sequence of a user. We tailor their propagation schemes to become sequence-/geo-aware to better capture the corresponding influences. Preference proxies are extracted from check-in sequence as pseudo labels for the two influences, which supervise the disentanglement via a contrastive loss. Extensive experiments on three datasets demonstrate the superiority of the proposed model.

cs.IR↗

arXiv2022

Over-smoothing Effect of Graph Convolutional Networks

Over-smoothing is a severe problem which limits the depth of Graph Convolutional Networks. This article gives a comprehensive analysis of the mechanism behind Graph Convolutional Networks and the over-smoothing effect. The article proposes an upper bound for the occurrence of over-smoothing, which offers insight into the key factors behind over-smoothing. The results presented in this article successfully explain the feasibility of several algorithms that alleviate over-smoothing.

cs.LG↗

arXiv2019

Minimal Solutions for Relative Pose with a Single Affine Correspondence

In this paper we present four cases of minimal solutions for two-view relative pose estimation by exploiting the affine transformation between feature points and we demonstrate efficient solvers for these cases. It is shown, that under the planar motion assumption or with knowledge of a vertical direction, a single affine correspondence is sufficient to recover the relative camera pose. The four cases considered are two-view planar relative motion for calibrated cameras as a closed-form and a least-squares solution, a closed-form solution for unknown focal length and the case of a known vertical direction. These algorithms can be used efficiently for outlier detection within a RANSAC loop and for initial motion estimation. All the methods are evaluated on both synthetic data and real-world datasets from the KITTI benchmark. The experimental results demonstrate that our methods outperform comparable state-of-the-art methods in accuracy with the benefit of a reduced number of needed RANSAC iterations.

cs.CV↗

arXiv2019

Isotopy Uniqueness of Self-diffeomorphism of Handlebodies

The mapping class group $MCG(\Sigma_g)$ of a surface of genus $g$ has a long-history in topology and group theory. More recently, the mapping class group $MCG(V_g)$ of a handlebody $V_g$ of genus $g$ has become an interesting topic in the study of $3$ manifolds, largely thanks to Heegaard splitting. While $MCG(V_g)$ can be regarded naturally as a sub group of $MCG(\Sigma_g)$, we could not find any complete proof of this fundamental theorem. It is the purpose of this paper that we give a rigorous proof of embedding of $MCG(V_g)$ into $MCG(V_g)$. The key step is: Any self-homeomorphism $f$ of handlebody $V_g$ of genus $g$ is ambient isotopic to identity if the restriction $f|_{\partial V_g}$ is isotopic to identity.

math.GT↗

arXiv2018

How visual discomfort changes with horizontal viewing angle on stereoscopic display

When viewing stereoscopic displays, people may not always be able to stay exactly in front of the display. It is known that viewing stereoscopic display from different vertical angles lead to different visual discomfort. However, the effects of horizontal viewing angle on stereoscopic visual discomfort have been rarely investigated, especially for household stereoscopic displays. In this study, subjects were required to view a stereoscopic display from various horizontal viewing angles, and assessed their visual discomfort during viewing. The visual stimuli have various amount of disparities: positive disparity, negative disparity or zero disparity. Results showed that the visual discomfort changes with horizontal viewing angle, and greater angles generally lead to more serious visual discomfort. Furthermore, the relationship between visual discomfort and horizontal viewing angle can be approximately expressed by a quadratic function.

cs.HC↗