Zatom-1: A Multimodal Flow Foundation Model for 3D Molecules and Materials

General-purpose 3D chemical modeling encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimized for a single domain (molecules or materials) and a single task (generation or prediction), which limits representation sharing and transfer. We introduce Zatom-1, the first foundation model that unifies generative and predictive learning of 3D molecules and materials. Zatom-1 is a Transformer trained with a multimodal flow matching objective that jointly models discrete atom types and continuous 3D geometries. This approach supports scalable pretraining with predictable gains as model capacity increases, while enabling fast and stable sampling. We use joint generative pretraining as a universal initialization for downstream multi-task prediction of properties, energies, and forces. Empirically, Zatom-1 matches or outperforms specialized baselines on both generative and predictive benchmarks, while reducing the generative inference time by more than an order of magnitude. Our experiments demonstrate positive predictive transfer between chemical domains from joint generative pretraining: modeling materials during pretraining improves molecular property prediction accuracy.

Is Flow Matching Just Trajectory Replay for Sequential Data?

Flow matching (FM) is increasingly used for time-series generation, but it is not well understood whether it learns a general dynamical structure or simply performs an effective "trajectory replay". We study this question by deriving the velocity field targeted by the empirical FM objective on sequential data, in the limit of perfect function approximation. For the Gaussian conditional paths commonly used in practice, we show that the implied sampler is an ODE whose dynamics constitutes a nonparametric, memory-augmented continuous-time dynamical system. The optimal field admits a closed-form expression as a similarity-weighted mixture of instantaneous velocities induced by past transitions, making the dataset dependence explicit and interpretable. This perspective positions neural FM models trained by stochastic optimization as parametric surrogates of an ideal nonparametric solution. Using the structure of the optimal field, we study sampling and approximation schemes that improve the efficiency and numerical robustness of ODE-based generation. On nonlinear dynamical system benchmarks, the resulting closed-form sampler yields strong probabilistic forecasts directly from historical transitions, without training.

Quantifying Epistemic Uncertainty in Diffusion Models

To ensure high quality outputs, it is important to quantify the epistemic uncertainty of diffusion models. Existing methods are often unreliable because they mix epistemic and aleatoric uncertainty. We introduce a method based on Fisher information that explicitly isolates epistemic variance, producing more reliable plausibility scores for generated data. To make this approach scalable, we propose FLARE (Fisher-Laplace Randomized Estimator), which approximates the Fisher information using a uniformly random subset of model parameters. Empirically, FLARE improves uncertainty estimation in synthetic time-series generation tasks, achieving more accurate and reliable filtering than other methods. Theoretically, we bound the convergence rate of our randomized approximation and provide analytic and empirical evidence that last-layer Laplace approximations are insufficient for this task.

Is Reasoning Capability Enough for Safety in Long-Context Language Models?

Large language models (LLMs) increasingly combine long-context processing with advanced reasoning, enabling them to retrieve and synthesize information distributed across tens of thousands of tokens. A hypothesis is that stronger reasoning capability should improve safety by helping models recognize harmful intent even when it is not stated explicitly. We test this hypothesis in long-context settings where harmful intent is implicit and must be inferred through reasoning, and find that it does not hold. We introduce compositional reasoning attacks, a new threat model in which a harmful query is decomposed into incomplete fragments that scattered throughout a long context. The model is then prompted with a neutral reasoning query that induces retrieval and synthesis, causing the harmful intent to emerge only after composition. Evaluating 14 frontier LLMs on contexts up to 64k tokens, we uncover three findings: (1) models with stronger general reasoning capability are not more robust to compositional reasoning attacks, often assembling the intent yet failing to refuse; (2) safety alignment consistently degrades as context length increases; and (3) inference-time reasoning effort is a key mitigating factor: increasing inference-time compute reduces attack success by over 50 percentage points on GPT-oss-120b model. Together, these results suggest that safety does not automatically scale with reasoning capability, especially under long-context inference.

PRISM: Distribution-free Adaptive Computation of Matrix Functions for Accelerating Neural Network Training

Matrix functions such as square root, inverse roots, and orthogonalization play a central role in preconditioned gradient methods for neural network training. This has motivated the development of iterative algorithms that avoid explicit eigendecompositions and rely primarily on matrix multiplications, making them well suited for modern GPU accelerators. We present PRISM (Polynomial-fitting and Randomized Iterative Sketching for Matrix functions computation), a general framework for accelerating iterative algorithms for computing matrix functions. PRISM combines adaptive polynomial approximation with randomized sketching: at each iteration, it fits a polynomial surrogate to the current spectrum via a sketched least-squares problem, adapting to the instance at hand with minimal overhead. We apply PRISM to accelerate Newton-Schulz-like iterations for matrix square roots and orthogonalization, which are core primitives in machine learning. Unlike prior methods, PRISM requires no explicit spectral bounds or singular value estimates; and it adapts automatically to the evolving spectrum. Empirically, PRISM accelerates training when integrated into Shampoo and Muon optimizers.

HydroDiffusion: Diffusion-Based Probabilistic Streamflow Forecasting with a State Space Backbone

Recent advances have introduced diffusion models for probabilistic streamflow forecasting, demonstrating strong early flood-warning skill. However, current implementations rely on recurrent Long Short-Term Memory (LSTM) backbones and single-step training objectives, which limit their ability to capture long-range dependencies and produce coherent forecast trajectories across lead times. To address these limitations, we developed HydroDiffusion, a diffusion-based probabilistic forecasting framework with a decoder-only state space model backbone. The proposed framework jointly denoises full multi-day trajectories in a single pass, ensuring temporal coherence and mitigating error accumulation common in autoregressive prediction. HydroDiffusion is evaluated across 531 watersheds in the contiguous United States (CONUS) in the CAMELS dataset. We benchmark HydroDiffusion against two diffusion baselines with LSTM backbones, as well as the recently proposed Diffusion-based Runoff Model (DRUM). Results show that HydroDiffusion achieves strong nowcast accuracy when driven by observed meteorological forcings, and maintains consistent performance across the full simulation horizon. Moreover, HydroDiffusion delivers stronger deterministic and probabilistic forecast skill than DRUM in operational forecasting. These results establish HydroDiffusion as a robust generative modeling framework for medium-range streamflow forecasting, providing both a new modeling benchmark and a foundation for future research on probabilistic hydrologic prediction at continental scales.

FLEX: A Backbone for Diffusion-Based Modeling of Spatio-temporal Physical Systems

We introduce FLEX (FLow EXpert), a backbone architecture for generative modeling of spatio-temporal physical systems using diffusion models. FLEX operates in the residual space rather than on raw data, a modeling choice that we motivate theoretically, showing that it reduces the variance of the velocity field in the diffusion model, which helps stabilize training. FLEX integrates a latent Transformer into a U-Net with standard convolutional ResNet layers and incorporates a redesigned skip connection scheme. This hybrid design enables the model to capture both local spatial detail and long-range dependencies in latent space. To improve spatio-temporal conditioning, FLEX uses a task-specific encoder that processes auxiliary inputs such as coarse or past snapshots. Weak conditioning is applied to the shared encoder via skip connections to promote generalization, while strong conditioning is applied to the decoder through both skip and bottleneck features to ensure reconstruction fidelity. FLEX achieves accurate predictions for super-resolution and forecasting tasks using as few as two reverse diffusion steps. It also produces calibrated uncertainty estimates through sampling. Evaluations on high-resolution 2D turbulence data show that FLEX outperforms strong baselines and generalizes to out-of-distribution settings, including unseen Reynolds numbers, physical observables (e.g., fluid flow velocity fields), and boundary conditions.

Removing Watermarks with Partial Regeneration using Semantic Information

As AI-generated imagery becomes ubiquitous, invisible watermarks have emerged as a primary line of defense for copyright and provenance. The newest watermarking schemes embed semantic signals - content-aware patterns that are designed to survive common image manipulations - yet their true robustness against adaptive adversaries remains under-explored. We expose a previously unreported vulnerability and introduce SemanticRegen, a three-stage, label-free attack that erases state-of-the-art semantic and invisible watermarks while leaving an image's apparent meaning intact. Our pipeline (i) uses a vision-language model to obtain fine-grained captions, (ii) extracts foreground masks with zero-shot segmentation, and (iii) inpaints only the background via an LLM-guided diffusion model, thereby preserving salient objects and style cues. Evaluated on 1,000 prompts across four watermarking systems - TreeRing, StegaStamp, StableSig, and DWT/DCT - SemanticRegen is the only method to defeat the semantic TreeRing watermark (p = 0.10 > 0.05) and reduces bit-accuracy below 0.75 for the remaining schemes, all while maintaining high perceptual quality (masked SSIM = 0.94 +/- 0.01). We further introduce masked SSIM (mSSIM) to quantify fidelity within foreground regions, showing that our attack achieves up to 12 percent higher mSSIM than prior diffusion-based attackers. These results highlight an urgent gap between current watermark defenses and the capabilities of adaptive, semantics-aware adversaries, underscoring the need for watermarking algorithms that are resilient to content-preserving regenerative attacks.

Block-Biased Mamba for Long-Range Sequence Processing

Mamba extends earlier state space models (SSMs) by introducing input-dependent dynamics, and has demonstrated strong empirical performance across a range of domains, including language modeling, computer vision, and foundation models. However, a surprising weakness remains: despite being built on architectures designed for long-range dependencies, Mamba performs poorly on long-range sequential tasks. Understanding and addressing this gap is important for improving Mamba's universality and versatility. In this work, we analyze Mamba's limitations through three perspectives: expressiveness, inductive bias, and training stability. Our theoretical results show how Mamba falls short in each of these aspects compared to earlier SSMs such as S4D. To address these issues, we propose $\text{B}_2\text{S}_6$, a simple extension of Mamba's S6 unit that combines block-wise selective dynamics with a channel-specific bias. We prove that these changes equip the model with a better-suited inductive bias and improve its expressiveness and stability. Empirically, $\text{B}_2\text{S}_6$ outperforms S4 and S4D on Long-Range Arena (LRA) tasks while maintaining Mamba's performance on language modeling benchmarks.

Powerformer: A Transformer with Weighted Causal Attention for Time-series Forecasting

Transformers have recently shown strong performance in time-series forecasting, but their all-to-all attention mechanism overlooks the (temporal) causal and often (temporally) local nature of data. We introduce Powerformer, a novel Transformer variant that replaces noncausal attention weights with causal weights that are reweighted according to a smooth heavy-tailed decay. This simple yet effective modification endows the model with an inductive bias favoring temporally local dependencies, while still allowing sufficient flexibility to learn the unique correlation structure of each dataset. Our empirical results demonstrate that Powerformer not only achieves state-of-the-art accuracy on public time-series benchmarks, but also that it offers improved interpretability of attention patterns. Our analyses show that the model's locality bias is amplified during training, demonstrating an interplay between time-series data and power-law-based attention. These findings highlight the importance of domain-specific modifications to the Transformer architecture for time-series forecasting, and they establish Powerformer as a strong, efficient, and principled baseline for future research and real-world applications.