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Meng Gao

Publications and source records attributed to Meng Gao.

At least 19 recordsLinked to original sources

Omni-InteractScope: Benchmarking Proactive and Agentic Interaction in Continuous Omnimodal Streams

Omnimodal large language models (Omni-LLMs) are increasingly expected to assist users while observing continuous audiovisual streams. However, existing evaluations provide limited insight into how reliably these models connect stream evidence and user needs to timely, sustained interventions. We introduce \textbf{Omni-InteractScope}, a benchmark of 1,479 human-annotated, cross-reviewed interactions with 1,790 temporal targets across eight task groups. It links input modalities, event triggers, intervention types, and user needs, covering event-timed tool invocation and query-free assistance alongside notifications, warnings, state tracking, and continuous responses. Our experimental results on the proposed benchmark reveal three critical limitations of current Omni-LLMs: (1) \textbf{Timely tool invocation remains unreliable}: all 12 evaluated models produce an on-time first response for at most 40\% of tool-invocation targets, and joint timing-and-tool accuracy reaches at most 32.0\%. (2) \textbf{Query-free reminders remain poorly covered}: all evaluated models achieve lower timely reference-target recall on query-free reminders than on explicit questions, measured on their respective target sets. Reminder recall never exceeds 23.0\%. (3) \textbf{End-to-end guidance coverage remains limited}: nine models cover none of the 26 guidance sequences in full, and the remaining three cover only one to three sequences each. Targeted controls further show that tool-invocation scores alone do not establish event grounding and that reminder coverage depends on response history and frequency. These findings motivate developing and evaluating streaming assistants for timely action, initiative under general user needs, and coverage of entire response sequences.

cs.AI↗

A strategic roadmap for an atomistic machine-learning ecosystem

Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespread and impactful. This success is due largely to the existence of a well-developed and established physics-based modeling framework, ranging from first-principles electronic-structure calculations to molecular dynamics and statistical sampling, into which ML was integrated naturally to reshape long-standing trade-offs between accuracy, efficiency, and scale. Nevertheless, this integration raises both conceptual and practical challenges, from choosing between data-centric and physics-based modeling approaches to adapting established software stacks to modern hardware accelerators and ML libraries. As the field evolves rapidly, fueled in part by widespread enthusiasm but also by tangible impact, it seems appropriate to take a moment to consider the current state of the art and open challenges, and reflect on what can be done to better coordinate efforts across the community. With this goal in mind, several members of this community met in Lausanne in January 2026 at CECAM to discuss algorithms, models, software and hardware infrastructure, and the most promising scientific applications that have become possible thanks to the use of artificial intelligence in atomic-scale simulations. This strategic roadmap paper summarizes the outcomes of these discussions, suggesting some long-term goals, and some concrete actions, to establish a healthy, sustainable and impactful atomistic ML ecosystem.

physics.chem-ph↗

Collaborative Neural Networks significantly Improve Global Aerosol Retrievals From Multi-Angle Polarimeters

We present the RemoTAP-Hybrid algorithm for global aerosol products retrieved from Multi-Angle Polarimeters (MAP), and apply it to one-year aerosol retrievals from the SPEXone MAP instrument. For the first time, Multiple Collaborated Neural Networks (MCNN) are used to perform global aerosol MAP retrievals over land and ocean. The combined use of MCNN with a full physics inversion in RemoTAP-Hybrid, significantly improves accuracy and computational speed of SPEXone aerosol retrievals. We validate the retrieved Aerosol Optical Depth (AOD), Angstrom Exponent (AE), Single Scattering Albedo (SSA), Absorption AOD (AAOD), Fine mode AOD (FAOD), Coarse mode AOD (CAOD), and fine mode effective radius (reff_fine) with AERONET data. The validation suggests that aerosol retrievals can be further improved when extending the aerosol description to include a fine non-spherical mode. For AOD, the Root-Mean-Square Error (RMSE) is 0.051 (0.037) over land (ocean), while 78.3% (80.8%) of the retrievals are within the requirement formulated by the Global Climate Observing System (GCOS). The RMSE is 0.186 (0.207) for AE, 0.038 (0.044) for SSA, 0.023 (0.014) for AAOD, 0.047 (0.031) for FAOD, 0.043 (0.027) for CAOD, and 0.021 (0.026) for reff_fine over land (ocean). Compared to the current RemoTAP algorithm, RemoTAP-Hybrid shows improved agreement with AERONET for AOD, AE, and FAOD over land and ocean while the number of valid retrievals is increased by 4% (3%) over land (ocean) and the computational time is reduced by 43% (32%). Finally, we present the first global seasonal maps of aerosol optical and microphysical properties and chemical composition from SPEXone.

physics.ao-ph↗

Omni Demand Understanding: A Benchmark for Contextual User-Intent Inference in Multimodal Interaction

Natural audio-visual interaction is emerging as an important interface for AI assistants, allowing users to communicate through speech and vision rather than carefully composed text prompts. However, existing benchmarks of interactive capabilities still focus primarily on response quality, leaving a more fundamental question underexplored: can a model correctly infer the user's underlying demand from complex multimodal interaction? Real-world user demands are often underspecified in speech and must be inferred from multimodal cues and dialogue history. This inference is further complicated by ambiguous or disfluent expression and noisy acoustic environments. Conversely, request-like speech may not constitute a demand to the assistant, leading to false triggers. We establish Omni Demand Understanding (ODU) as a distinct multimodal contextual inference problem: given an interaction stream, a model must detect whether a user demand is present and infer intent from multimodal and conversational context. ODU evaluates this capability along five dimensions, covering both single-turn and multi-turn interactions. We construct ODU-Bench using a challenge-driven taxonomy, taxonomy-guided agentic video generation, and human-recorded interactions, followed by media-grounded annotation and human verification. We evaluate 14 native MLLMs. Even the strongest, Gemini 3.1 Pro, recovers only 44.7% of key information that must be inferred from visual, acoustic, or conversational context. Moreover, 11 of the 14 models exhibit false-trigger rates above 50% on non-demand scenarios. These results reveal a systematic capability gap in current MLLMs' ability to infer contextual user demands. We hope ODU can establish the evaluation of a previously underexplored yet essential capability in multimodal interaction: correctly understanding user demands before generating an appropriate response.

cs.CL↗

Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential

Electronic rearrangements associated with bond forming/breaking in catalytic enzymes require quantum mechanical (QM) treatment beyond classical molecular mechanics (MM). Hybrid QM/MM methods enable tractable simulations but require system-specific setup and are sensitive to the QM region choice and treatment of the QM/MM interface. We demonstrate quantum-accurate treatment of all-atom, complete enzymes in explicit solvent comprising up to 54k atoms and 1 microsecond of total simulation time using the machine-learned interatomic potential (MLIP) eSEN-omol. We reproduce experimental barrier trends for Claisen rearrangement in chorismate mutase, resolve critical intermediate states in PETase catalyzed polymer depolymerization, and distinguish mechanistic alternatives for metal-activated phosphoryl transfer in nucleoside diphosphate kinase. We realize 1000x speedups relative to typical QM/MM calculations without system-specific tuning. These results establish MLIPs as a practical route to QM-accurate simulations of enzyme catalysis.

physics.chem-ph↗

LongAudioSpan: Spanning the Duration and Depth of Audio Comprehension

General audio comprehension now covers speech, sound, and music over durations from seconds to hours, driven by large audio-language models (LALMs) that are increasingly omni-modal. Yet the benchmarks that test them still rely on clips of seconds, where scores saturate and models converge; recent long-form efforts extend duration but evaluate long audio much as short clips are. We introduce LongAudioSpan, a benchmark that spans both duration and depth: it pairs audio from 10 minutes to over 2 hours with 3,240 questions across three cognitive levels, namely perception, understanding, and reasoning. Two paths supply the questions, differing in how question content is sourced and how ground truth is obtained. Native QA extracts questions from the audio's content, posing each as a multiple-choice item and an open-ended one graded by detailed rubrics. Anchor QA instead injects ground truth, planting acoustic anchors into the audio and building a perception-to-reasoning chain scored only to the first error. A fully automated pipeline constructs every item through structured captioning, QA generation, and adversarial critic feedback. Evaluating 12 LALMs on LongAudioSpan, we find the hard part comes before reasoning: distilling a few relevant facts from a long, redundant signal. This difficulty grows with audio length and falls hardest on perception, especially temporal grounding. LongAudioSpan is available at https://huggingface.co/datasets/holvan/LongAudioSpan.

cs.SD↗

Orbital occupation selects structural dimensionality in binary transition-metal oxides

Orbital-lattice coupling in transition-metal oxides is usually discussed within a given bonding framework, where orbital occupation is intertwined with local coordination, strain, or symmetry breaking. Here, we show that orbital occupation can also select the bonding framework itself, thereby determining structural dimensionality. Using first-principles calculations, we identify CrO as a prototype in which the single active $3d\,e_g$ electron of high-spin Cr$^{2+}$ gives rise to two competing orbital-structure states. The $d_{x^2-y^2}$ occupation favors a three-dimensionally connected covalent phase, whereas the $d_{z^2}$ occupation stabilizes a weakly coupled layered phase. Constrained-occupation calculations show that increasing the $d_{z^2}$ filling continuously contracts the in-plane lattice while expanding the structure along the layer normal. The two phases exhibit distinct magnetic ground states and ferroelastic responses. Moreover, the layered phase is robust against exchange-correlation functional and on-site ($U$) variations, remains dynamically stable down to the monolayer limit, and has a low exfoliation energy of 46 meV/Angstrom^2. Extending the analysis across related $3d$ binary oxides reveals a filling-dependence relation between accessible orbital filling and the preference for 2D or 3D connected bonding motifs, providing a microscopic basis for exploring low-dimensional oxide materials.

cond-mat.mtrl-sci↗

Execution-grounded evaluation reveals hidden failures in language-model calculations for environmental science

Large language models are increasingly used for quantitative work in the environmental sciences, yet existing evaluations score only final answers, leaving calculation process unobserved. Here we introduce AtmosCoder-Bench, an execution-grounded benchmark that makes the calculation process visible. Built through a transferable semi-automated pipeline (436 problems, 3,910 variants, 7,029 graded quantities), every problem is validated to be unambiguous and human-solvable, with uniquely verifiable answers. We find that (i) multiple-choice formats inflate measured accuracy by at least 12 percentage points; (ii) many failures arise not from missing knowledge but from models failing to apply known formulas and constraints consistently throughout multi-step computation; and (iii) even frontier models remain weak when task-specific conditions invalidate familiar methods, often reverting to canonical solution patterns rather than adapting methods to the relevant physical regime, leaving expert oversight essential.

cs.CL↗

Formation of holographic vortex in a rotating shell-shaped superfluid

We investigate the holographic superfluid dynamics subjected to external rotation on a spherical geometry. Through a linear perturbation analysis, we identify several dynamically unstable phases in the phase diagram, each characterized by distinct unstable modes. Employing fully nonlinear numerical simulations, we further demonstrate that these unstable modes generically drive the system into vortex-antivortex configurations with definite winding numbers, determined by the symmetry of the corresponding unstable modes.

hep-th↗

An efficient adaptive dimension selection algorithm for multidimensional probit graded response models

Multidimensional graded response models (MGRMs) are widely used for analyzing ordinal questionnaire data in psychological and educational assessments. A central challenge in applying these models is determining the number of latent dimensions. Conventional approaches usually fit multiple fixed-dimensional models and select among them using post-hoc criteria such as AIC, BIC, or cross-validation, which can be computationally demanding and ignore uncertainty in dimensionality during estimation. We develop an adaptive Bayesian dimension selection framework for probit MGRMs. Building on the cumulative shrinkage process, we assign a cumulative ordered spike-and-slab (COSS) prior to the column-specific variances of the item loading matrix. This prior induces increasing shrinkage across latent dimensions, allowing redundant dimensions to be shrunk toward zero while preserving flexibility for active dimensions. Albert--Chib latent response augmentation is used to handle the ordinal probit likelihood, yielding conditionally Gaussian updates for item loadings and latent traits. These updates are combined with Gibbs updates for threshold and shrinkage parameters in an efficient adaptive sampler. Simulation studies evaluate the proposed method in terms of dimension recovery, parameter estimation accuracy, and computational efficiency, with comparisons to conventional fixed-dimensional estimation and model selection procedures. The results show that the proposed approach accurately recovers the latent structure while avoiding repeated model fitting over multiple candidate dimensions. We further illustrate the method using real psychological assessment data, demonstrating its practical utility for uncovering interpretable latent structures in ordinal item responses.

stat.ML↗

FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms

Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics. However, CSP remains challenging and computationally intensive due to the need to explore a large search space with sub-kJ/mol accuracy to distinguish between competing polymorphs. While dispersion-inclusive density functional theory (DFT) offers the necessary precision, its computational cost is impractical for a large number of putative structures. Here, we present FastCSP, an open-source, end-to-end CSP workflow driven entirely by a single pretrained universal machine learning interatomic potential (MLIP), the Universal Model for Atoms (UMA), without any system-specific fine-tuning or DFT calculations. FastCSP integrates conformer generation, random structure generation via Genarris 3, geometry optimization, free energy evaluation, and conformer energy corrections, all powered by UMA. Benchmarked on 28 semi-rigid and 10 flexible molecules spanning 74 experimental polymorphs, FastCSP reliably recovers all known structures, ranking them within 9 kJ/mol of the global minimum. UMA reproduces dispersion-inclusive DFT results with high fidelity across chemically diverse compounds. Conformer corrections are particularly beneficial for flexible compounds with conformational polymorphism, such as ROY. UMA's accuracy, transferability, and computational cost thus eliminate the need for classical force fields in early-stage screening and DFT-based re-ranking in CSP workflows. The open-source release of the entire FastCSP workflow lowers the barrier to accessing CSP, enabling both pharmaceutical-grade and high-throughput polymorph screening within practical computational reach.

physics.chem-ph↗

Skim and Skip: Hierarchical Adaptive Inference for Efficient Multimodal Retrieval

Universal multimodal retrieval (UMR) increasingly adopts multimodal large language models (MLLMs) as unified embedding backbones, but their strong retrieval performance comes at substantial inference cost. Existing methods typically rely on uniformly dense inference, where all input tokens are processed through the entire model and matched using the final-layer [EOS] representation. However, this paradigm overlooks two key forms of heterogeneity in multimodal retrieval: token contributions to the final retrieval embedding are highly uneven, and different queries require markedly different amounts of inference depth. To address this, we propose Skim and Skip (SAS), a hierarchical adaptive inference framework for efficient multimodal retrieval. SAS first performs token-level evidence selection to preserve only the input information most relevant to the final retrieval embedding, and then performs depth-adaptive inference to determine whether the current representation is already sufficient for reliable matching. Experiments on 12 MMEB retrieval tasks show that SAS retains about 99% of the dense baseline's average retrieval performance while achieving up to 1.64 times end-to-end speedup and up to 66.3% FLOPs reduction.

cs.IR↗

The critical role of entropy in glass transition kinetics

Glass transition is a reversible transition that occurs in most amorphous materials. However, the nature of glass transition remains far from being clarified. A key to understand the glass transition is to clarify what determines the glass transition temperature (Tg) and liquid fragility (m). Here the glass transition thermodynamics for 150 different glass-forming systems are studied statistically. It is found that the activation characters in the energy landscape are crucial to precisely portray the glass transition and, in particular, both the activation free energy (G*) and the activation entropy (S*) play critical roles. G* determines Tg, Tg=G*/290+25.5, while S* determines m, m=S*/Rln10+15 with R is gas constant. Based on the Boltzmann definition of entropy, the fragility is an indication of the number of the degeneracy of the evolution paths. This explains why the nano-confined, low-dimension or high-pressured glasses exhibit stronger characteristics, which has been a puzzling phenomenon for a long time.

cond-mat.mtrl-sci↗

Speculative Sampling For Faster Molecular Dynamics

Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems. However, MD is inherently serial, which makes it difficult to increase single-system throughput with concurrent compute. To address this, we introduce Langevin Speculative Dynamics (LSD), a distributed and model-agnostic speculative sampler for accelerating MD without adding relative error. Inspired by speculative methods in language and diffusion modeling, LSD uses a draft model to propose fast simulation steps and verifies them in parallel with a slower target model, applying a transport map from the draft to the target distribution. We extend speculative sampling to second-order Langevin dynamics, derive the achievable speedup as a function of physical parameters, show that LSD generalizes across different systems and draft-target combinations with a 3-9x speedup, and confirm theoretically and empirically that LSD samples trajectories from its target model distribution.

cs.LG↗

Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

cond-mat.mtrl-sci↗

A density version of quaternary Goldbach problem

Let $\mathcal{P}$ denote the set of all primes, and let $\underlineδ(P)$ denote the relative lower density of a subset $P$ in $\mathcal{P}$. Suppose that $P_1, P_2, P_3, P_4$ are four subsets of primes with $\underlineδ(P_1)+\underlineδ(P_2)>1$ and $ \underlineδ(P_3)+\underlineδ(P_4)>1.$ Then for every sufficiently large even integer $n$, there exist primes $p_i \in P_i$ $(i=1,2,3,4)$ such that $n=p_1+p_2+p_3+p_4$. The condition is the best possible.

math.NT↗

Finite basis problem for involution semigroups of order four

Recently, we have found a non-finitely based involution semigroup of order five. It is natural to question what is the smallest order of non-finitely based involution semigroups. It is known that every involution semigroup of order up to three is finitely based. In this paper, it is shown that every involution semigroup of order four is finitely based. Therefore, the minimum order of non-finitely based involution semigroups is five.

math.GR↗

UMA: A Family of Universal Models for Atoms

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

cs.LG↗