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Researcher profile

Yi Cao

Yi Cao contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
cond-mat.mes-hallMachine LearningApplicationsArtificial Intelligenceastro-ph.IMBiological PhysicsComputation and Languagecond-mat.softCryptography and SecurityInformation Retrievalphysics.chem-phphysics.flu-dynq-fin.MFq-fin.PMSoftware Engineering

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Published work

9 published item(s)

preprint2026arXiv

Can Coding Agents Reproduce Findings in Computational Materials Science?

Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is unclear whether such success transfers to computational scientific workflows, where tasks require not only strong coding ability, but also the ability to navigate complex, domain-specific procedures and to interpret results in the context of scientific claims. To address this question, we present AutoMat, a benchmark for evaluating LLM-based agents' ability to reproduce claims from computational materials science. AutoMat poses three interrelated challenges: recovering underspecified computational procedures, navigating specialized toolchains, and determining whether the resulting evidence supports a claim. By working closely with subject matter experts, we curate a set of claims from real materials science papers to test whether coding agents can recover and execute the end-to-end workflow needed to support (or undermine) such claims. We then evaluate multiple representative coding agent settings across several foundation models. Our results show that current LLM-based agents obtain low overall success rates on AutoMat, with the best-performing setting achieving a success rate of only 54.1%. Error analysis further reveals that agents perform worst when workflows must be reconstructed from paper text alone and that they fail primarily due to incomplete procedures, methodological deviations, and execution fragility. Taken together, these findings position AutoMat as both a benchmark for computational scientific reproducibility and a tool for diagnosing the current limitations of agentic systems in AI-for-science settings.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Fluorination Increases Hydrophobicity at the Macroscopic Level but not at the Microscopic Level

Hydrophobic interactions have been studied in detail in the past based on hydrophobic polymers, such as polystyrene (PS). Because fluorinated materials have relatively low surface energy, they often show both oleophobicity and hydrophobicity at the macroscopic level. However, it remains unknown how fluorination of hydrophobic polymer influences hydrophobicity at the microscopic level. In this work, we synthesized PS and fluorine-substituted PS (FPS) by reversible addition-fragmentation chain transfer polymerization method. Contact angle measurements confirmed that FPS is more hydrophobic than PS at the macroscopic level due to the introduction of fluorine. However, single molecule force spectroscopy experiments showed that the forces required to unfold the PS and FPS nanoparticles in water are indistinguishable, indicating that the strength of the hydrophobic ffect that drives the self-assembly of PS and FPS nanoparticles is the same at the microscopic level. The divergence of hydrophobic effect at the macroscopic and microscopic level may hint different underlying mechanisms: the hydrophobicity is dominated by the solvent hydration at the microscopic level and the surface-associated interaction at the macroscopic level.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

GIFT: Graph-guIded Feature Transfer for Cold-Start Video Click-Through Rate Prediction

Short video has witnessed rapid growth in the past few years in e-commerce platforms like Taobao. To ensure the freshness of the content, platforms need to release a large number of new videos every day, making conventional click-through rate (CTR) prediction methods suffer from the item cold-start problem. In this paper, we propose GIFT, an efficient Graph-guIded Feature Transfer system, to fully take advantages of the rich information of warmed-up videos to compensate for the cold-start ones. Specifically, we establish a heterogeneous graph that contains physical and semantic linkages to guide the feature transfer process from warmed-up video to cold-start videos. The physical linkages represent explicit relationships, while the semantic linkages measure the proximity of multi-modal representations of two videos. We elaborately design the feature transfer function to make aware of different types of transferred features (e.g., id representations and historical statistics) from different metapaths on the graph. We conduct extensive experiments on a large real-world dataset, and the results show that our GIFT system outperforms SOTA methods significantly and brings a 6.82% lift on CTR in the homepage of Taobao App.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

2π scaling law during inviscid fluid pinch-off and satellite droplets formation

Pinch-off and satellite droplets formation during breakup of near-inviscid liquid bridge sandwiched between two given equal and coaxial circular plates have been investigated. The breakup always results in the formation of a spindle shape which is the precursor of the satellite droplet at the moment of pinch-off. Interestingly, the slenderness of this spindle is always bigger than 2π and always results in the formation of only one satellite droplet regardless of the surface tension and the slenderness of the liquid bridge. We predict the cone angle of this spindle formed during the pinch-off of inviscid fluids should be 18.086122158...°. After pinch-off, the satellite droplets will drift out of the pinch-off regions in the case of symmetrical short bridge, and merge again with the sessile drop in the case of unsymmetrical long bridge. We demonstrate that the velocity of the satellite droplet is consistent with a scaling model based on a balance between capillary forces and the inertia at the pinch-off region.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

WOMBAT: A fully Bayesian global flux-inversion framework

WOMBAT (the WOllongong Methodology for Bayesian Assimilation of Trace-gases) is a fully Bayesian hierarchical statistical framework for flux inversion of trace gases from flask, in situ, and remotely sensed data. WOMBAT extends the conventional Bayesian-synthesis framework through the consideration of a correlated error term, the capacity for online bias correction, and the provision of uncertainty quantification on all unknowns that appear in the Bayesian statistical model. We show, in an observing system simulation experiment (OSSE), that these extensions are crucial when the data are indeed biased and have errors that are correlated. Using the GEOS-Chem atmospheric transport model, we show that WOMBAT is able to obtain posterior means and uncertainties on non-fossil-fuel CO$_2$ fluxes from Orbiting Carbon Observatory-2 (OCO-2) data that are comparable to those from the Model Intercomparison Project (MIP) reported in Crowell et al. (2019, Atmos. Chem. Phys., vol. 19). We also find that our predictions of out-of-sample retrievals from the Total Column Carbon Observing Network are, for the most part, more accurate than those made by the MIP participants. Subsequent versions of the OCO-2 datasets will be ingested into WOMBAT as they become available.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

A framework of blockchain-based secure and privacy-preserving E-government system

Electronic government (e-government) uses information and communication technologies to deliver public services to individuals and organisations effectively, efficiently and transparently. E-government is one of the most complex systems which needs to be distributed, secured and privacy-preserved, and the failure of these can be very costly both economically and socially. Most of the existing e-government systems such as websites and electronic identity management systems (eIDs) are centralized at duplicated servers and databases. A centralized management and validation system may suffer from a single point of failure and make the system a target to cyber attacks such as malware, denial of service attacks (DoS), and distributed denial of service attacks (DDoS). The blockchain technology enables the implementation of highly secure and privacy-preserving decentralized systems where transactions are not under the control of any third party organizations. Using the blockchain technology, exiting data and new data are stored in a sealed compartment of blocks (i.e., ledger) distributed across the network in a verifiable and immutable way. Information security and privacy are enhanced by the blockchain technology in which data are encrypted and distributed across the entire network. This paper proposes a framework of a decentralized e-government peer-to-peer (p2p) system using the blockchain technology, which can ensure both information security and privacy while simultaneously increasing the trust of the public sectors. In addition, a prototype of the proposed system is presented, with the support of a theoretical and qualitative analysis of the security and privacy implications of such system.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Complementary lateral-spin-orbit building blocks for programmable logic and in-memory computing

Current-driven switching of nonvolatile spintronic materials and devices based on spin-orbit torques offer fast data processing speed, low power consumption, and unlimited endurance for future information processing applications. Analogous to conventional CMOS technology, it is important to develop a pair of complementary spin-orbit devices with differentiated magnetization switching senses as elementary building blocks for realizing sophisticated logic functionalities. Various attempts using external magnetic field or complicated stack/circuit designs have been proposed, however, plainer and more feasible approaches are still strongly desired. Here we show that a pair of two locally laser annealed perpendicular Pt/Co/Pt devices with opposite laser track configurations and thereby inverse field-free lateral spin-orbit torques (LSOTs) induced switching senses can be adopted as such complementary spin-orbit building blocks. By electrically programming the initial magnetization states (spin down/up) of each sample, four Boolean logic gates of AND, OR, NAND and NOR, as well as a spin-orbit half adder containing an XOR gate, were obtained. Moreover, various initialization-free, working current intensity-programmable stateful logic operations, including the material implication (IMP) gate, were also demonstrated by regarding the magnetization state as a logic input. Our complementary LSOT building blocks provide an applicable way towards future efficient spin logics and in-memory computing architectures.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

The new methods for equity fund selection and optimal portfolio construction

We relook at the classic equity fund selection and portfolio construction problems from a new perspective and propose an easy-to-implement framework to tackle the problem in practical investment. Rather than the conventional way by constructing a long only portfolio from a big universe of stocks or macro factors, we show how to produce a long-short portfolio from a smaller pool of stocks from mutual fund top holdings and generate impressive results. As these methods are based on statistical evidence, we need closely monitoring the model validity, and prepare repair strategies.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

Deterministic magnetization switching using lateral spin-orbit torque

Current-induced magnetization switching by spin-orbit torque (SOT) holds considerable promise for next generation ultralow-power memory and logic applications. In most cases, generation of spin-orbit torques has relied on an external injection of out-of-plane spin currents into the magnetic layer, while an external magnetic field along the electric current direction is generally required for realizing deterministic switching by SOT. Here, we report deterministic current-induced SOT full magnetization switching by lateral spin-orbit torque in zero external magnetic field. The Pt/Co/Pt magnetic structure was locally annealed by a laser track along the in-plane current direction, resulting in a lateral Pt gradient within the ferromagnetic layer, as confirmed by microstructure and chemical composition analysis. In zero magnetic field, the direction of the deterministic current-induced magnetization switching depends on the location of the laser track, but shows no dependence on the net polarization of external out-of-plane spin currents. From the behavior under external magnetic fields, we identify two independent mechanisms giving rise to SOT, i.e. the lateral Pt-Co asymmetry as well as out-of-plane injected spin currents, where the polarization and the magnitude of the SOT in the former case depends on the relative location and the laser power of the annealing track. Our results demonstrate an efficient field-free deterministic full magnetization switching scheme, without requiring out-of-plane spin current injection or complex external stack structures.

0 citations0 reviewsNo code linkedOpen access