Discrete diffusion has become a leading framework for generative modeling in various applications including language, vision, and biology. Existing convergence theory, however, exhibits fundamental limitations. KL-based analyses diverge under singular priors such as the masked distribution, while bounds in total variation (TV) depend on the state space size $S$ and become vacuous for modern language tasks, where vocabularies contain hundreds of thousands of tokens. We develop a unified adjoint-equation-based framework that establishes dimension-free convergence guarantees in any integral probability metric (IPM). To the best of our knowledge, our bounds are the first to be entirely free of $S$ and applicable to both masked and uniform priors. Importantly, our theory relies only on a single standard rate-matrix regularity assumption and is compatible with time-inhomogeneous schedules. Four novel techniques drive our improvements: working in the space of observables via adjoint equations rather than directly with probability measures, a regularity analysis that yields bounds on any IPM, a coupling argument that removes $S$-dependence under uniform transitions, and a score-marginal cancellation technique that removes $S$-dependence under masked transitions. Our framework thus sharply departs from prior analyses and avoids the shortcomings of pathspace-KL and existing TV-based approaches. Beyond convergence bounds, our framework provides a versatile toolkit for further theoretical study of discrete diffusion models.

Here we provide proofs of the statements made in the main text as well as further figures of numerical experiments and a more detailed discussion of heteroskedasticity effects regarding causal discovery. Let (Xi,Yi)i=1,...,n be an independent sample with Pearson correlation coefficient ρ, and we assume the linear model Yi = Xiβ +h(Zi)ϵi, where Zi and ϵi are independent and standard normal, and his the noise scaling function. Z. Testing whether the Pearson correlation between X and Y is zero is equivalent to testing whether the slope parameter β is equal to zero. Therefore, this is a homoskedastic problem. A.1.2 Discussion of Effect 2: We start by discussing the homoskedastic case to see where non-constant variance of noise leads to problems within the t-test.

Neural Information Processing Systems http://nips.cc/

Neural Information Processing Systems http://nips.cc/

Tothis coordinate (1), and necessaryand solutionof (1). We usethemodeltrainedusing MixMatch [5] under 3 cases: (1) l = 100, u =1 , (2) = l = u = 100(reverse) and (3) = 100.

The performance of machine learning surrogates is critically dependent on data quality and quantity. This presents a major challenge, as high-fidelity (HF) data is often scarce and computationally expensive to acquire, while low-fidelity (LF) data is abundant but less accurate. To address this data-scarcity problem, we develop a probabilistic multi-fidelity surrogate framework based on generative transfer learning. We employ a normalizing flow (NF) generative model as the backbone, which is trained in two phases: (i) the NF is first pretrained on a large LF dataset to learn a probabilistic forward model; (ii) the pretrained model is then fine-tuned on a small HF dataset, allowing it to correct for LF-HF discrepancies via knowledge transfer. To relax the dimension-preserving constraint of standard bijective NFs, we integrate surjective (dimension-reducing) layers with standard coupling blocks. This architecture enables learned dimension reduction while preserving the ability to train with exact likelihoods. The resulting surrogate provides fast probabilistic predictions with quantified uncertainty and significantly outperforms LF-only baselines while using fewer HF evaluations. We validate the approach on a reinforced concrete slab benchmark, combining many coarse-mesh (LF) simulations with a limited set of fine-mesh (HF) simulations. The proposed model achieves probabilistic predictions with HF accuracy, demonstrating a practical path toward data-efficient, generative AI-driven surrogates for complex engineering systems. Email address: David.Barajas-Solano@pnnl.gov (David Barajas-Solano) Introduction High-fidelity (HF) computer modeling using discretization schemes such as the finite elements (FE) method provides a rigorous framework for analyzing and predicting the behavior of complex engineering systems.

Multi-agent role-playing has recently shown promise for studying social behavior with language agents, but existing simulations are mostly monolingual and fail to model cross-lingual interaction, an essential property of real societies. We introduce MASim, the first multilingual agent-based simulation framework that supports multi-turn interaction among generative agents with diverse sociolinguistic profiles. MASim offers two key analyses: (i) global public opinion modeling, by simulating how attitudes toward open-domain hypotheses evolve across languages and cultures, and (ii) media influence and information diffusion, via autonomous news agents that dynamically generate content and shape user behavior. To instantiate simulations, we construct the MAPS benchmark, which combines survey questions and demographic personas drawn from global population distributions. Experiments on calibration, sensitivity, consistency, and cultural case studies show that MASim reproduces sociocultural phenomena and highlights the importance of multilingual simulation for scalable, controlled computational social science.

Double perovskites (DPs) are promising candidates for sustainable energy technologies due to their compositional tunability and compatibility with low-energy fabrication, yet their vast design space poses a major challenge for conditional materials discovery. This work introduces a multi-agent, text gradient-driven framework that performs DP composition generation under natural-language conditions by integrating three complementary feedback sources: LLM-based self-evaluation, DP-specific domain knowledge-informed feedback, and ML surrogate-based feedback. Analogous to how knowledge-informed machine learning improves the reliability of conventional data-driven models, our framework incorporates domain-informed text gradients to guide the generative process toward physically meaningful regions of the DP composition space. Systematic comparison of three incremental configurations, (i) pure LLM generation, (ii) LLM generation with LLM reasoning-based feedback, and (iii) LLM generation with domain knowledge-guided feedback, shows that iterative guidance from knowledge-informed gradients improves stability-condition satisfaction without additional training data, achieving over 98% compositional validity and up to 54% stable or metastable candidates, surpassing both the LLM-only baseline (43%) and prior GAN-based results (27%). Analyses of ML-based gradients further reveal that they enhance performance in in-distribution (ID) regions but become unreliable in out-of-distribution (OOD) regimes. Overall, this work provides the first systematic analysis of multi-agent, knowledge-guided text gradients for DP discovery and establishes a generalizable blueprint for MAS-driven generative materials design aimed at advancing sustainable technologies.

While LLMs appear robustly safety-aligned in English, we uncover a catastrophic, overlooked weakness: attributional collapse under code-mixed perturbations. Our systematic evaluation of open models shows that the linguistic camouflage of code-mixing -- ``blending languages within a single conversation'' -- can cause safety guardrails to fail dramatically. Attack success rates (ASR) spike from a benign 9\% in monolingual English to 69\% under code-mixed inputs, with rates exceeding 90\% in non-Western contexts such as Arabic and Hindi. These effects hold not only on controlled synthetic datasets but also on real-world social media traces, revealing a serious risk for billions of users. To explain why this happens, we introduce saliency drift attribution (SDA), an interpretability framework that shows how, under code-mixing, the model's internal attention drifts away from safety-critical tokens (e.g., ``violence'' or ``corruption''), effectively blinding it to harmful intent. Finally, we propose a lightweight translation-based restoration strategy that recovers roughly 80\% of the safety lost to code-mixing, offering a practical path toward more equitable and robust LLM safety.