Daily Papers

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

Human shape estimation has become increasingly important both theoretically and practically, for instance, in 3D mesh estimation, distance garment production and computational forensics, to mention just a few examples. As a further specialization, Human Body Dimensions Estimation (HBDE) focuses on estimating human body measurements like shoulder width or chest circumference from images or 3D meshes usually using supervised learning approaches. The main obstacle in this context is the data scarcity problem, as collecting this ground truth requires expensive and difficult procedures. This obstacle can be overcome by obtaining realistic human measurements from 3D human meshes. However, a) there are no well established methods to calculate HBDs from 3D meshes and b) there are no benchmarks to fairly compare results on the HBDE task. Our contribution is twofold. On the one hand, we present a method to calculate right and left arm length, shoulder width, and inseam (crotch height) from 3D meshes with focus on potential medical, virtual try-on and distance tailoring applications. On the other hand, we use four additional body dimensions calculated using recently published methods to assemble a set of eight body dimensions which we use as a supervision signal to our Neural Anthropometer: a convolutional neural network capable of estimating these dimensions. To assess the estimation, we train the Neural Anthropometer with synthetic images of 3D meshes, from which we calculated the HBDs and observed that the network's overall mean estimate error is 20.89 mm (relative error of 2.84\%). The results we present are fully reproducible and establish a fair baseline for research on the task of HBDE, therefore enabling the community with a valuable method.

The task of vision-based 3D occupancy prediction aims to reconstruct 3D geometry and estimate its semantic classes from 2D color images, where the 2D-to-3D view transformation is an indispensable step. Most previous methods conduct forward projection, such as BEVPooling and VoxelPooling, both of which map the 2D image features into 3D grids. However, the current grid representing features within a certain height range usually introduces many confusing features that belong to other height ranges. To address this challenge, we present Deep Height Decoupling (DHD), a novel framework that incorporates explicit height prior to filter out the confusing features. Specifically, DHD first predicts height maps via explicit supervision. Based on the height distribution statistics, DHD designs Mask Guided Height Sampling (MGHS) to adaptively decouple the height map into multiple binary masks. MGHS projects the 2D image features into multiple subspaces, where each grid contains features within reasonable height ranges. Finally, a Synergistic Feature Aggregation (SFA) module is deployed to enhance the feature representation through channel and spatial affinities, enabling further occupancy refinement. On the popular Occ3D-nuScenes benchmark, our method achieves state-of-the-art performance even with minimal input frames. Source code is released at https://github.com/yanzq95/DHD.

We present an experimental analysis on the use of a camera-based approach for high-altitude navigation by associating mapped landmarks from a satellite image database to camera images, and by leveraging inertial sensors between camera frames. We evaluate performance of both a sideways-tilted and downward-facing camera on data collected from a World View Enterprises high-altitude balloon with data beginning at an altitude of 33 km and descending to near ground level (4.5 km) with 1.5 hours of flight time. We demonstrate less than 290 meters of average position error over a trajectory of more than 150 kilometers. In addition to showing performance across a range of altitudes, we also demonstrate the robustness of the Terrain Relative Navigation (TRN) method to rapid rotations of the balloon, in some cases exceeding 20 degrees per second, and to camera obstructions caused by both cloud coverage and cords swaying underneath the balloon. Additionally, we evaluate performance on data collected by two cameras inside the capsule of Blue Origin's New Shepard rocket on payload flight NS-23, traveling at speeds up to 880 km/hr, and demonstrate less than 55 meters of average position error.

Prior work has shown that fine-tuning models on a narrow domain with misaligned data can lead to broad misalignment - a phenomenon termed "emergent misalignment" (Betley et al. 2025). While all tested models were susceptible to emergent misalignment, some models showed more resistance than others. Specifically the Qwen-2.5 family proved to be relatively resistant, while GPT-4o exhibited the strongest misalignment. In this paper we evaluate if current-generation open-weights models exhibit similar resistance to the Qwen-2.5 family and measure misalignment robustness over a range of model architectures and scales. We replicate the effect across nine modern open-weights models (Gemma 3 and Qwen 3 families, 1B-32B parameters). Models fine-tuned on insecure code generation show a 0.68% misalignment rate (compared to 0.07% for base models), matching the lower end of prior open-model results but dramatically lower than GPT-4o's 20%. We identify a critical format-dependent vulnerability: requiring JSON output doubles misalignment rates compared to natural language prompts (0.96% vs 0.42%). This suggests that structural constraints may bypass safety training by reducing the model's 'degrees of freedom' to refuse. These findings confirm emergent misalignment as a reproducible phenomenon in modern open-weights models, with rates substantially lower than observed in proprietary systems.

Digital Surface Models (DSM) offer a wealth of height information for understanding the Earth's surface as well as monitoring the existence or change in natural and man-made structures. Classical height estimation requires multi-view geospatial imagery or LiDAR point clouds which can be expensive to acquire. Single-view height estimation using neural network based models shows promise however it can struggle with reconstructing high resolution features. The latest advancements in diffusion models for high resolution image synthesis and editing have yet to be utilized for remote sensing imagery, particularly height estimation. Our approach involves training a generative diffusion model to learn the joint distribution of optical and DSM images across both domains as a Markov chain. This is accomplished by minimizing a denoising score matching objective while being conditioned on the source image to generate realistic high resolution 3D surfaces. In this paper we experiment with conditional denoising diffusion probabilistic models (DDPM) for height estimation from a single remotely sensed image and show promising results on the Vaihingen benchmark dataset.

Large Language Model (LLM) safety guardrail models have emerged as a primary defense mechanism against harmful content generation, yet their robustness against sophisticated adversarial attacks remains poorly characterized. This study evaluated ten publicly available guardrail models from Meta, Google, IBM, NVIDIA, Alibaba, and Allen AI across 1,445 test prompts spanning 21 attack categories. While Qwen3Guard-8B achieved the highest overall accuracy (85.3%, 95% CI: 83.4-87.1%), a critical finding emerged when separating public benchmark prompts from novel attacks: all models showed substantial performance degradation on unseen prompts, with Qwen3Guard dropping from 91.0% to 33.8% (a 57.2 percentage point gap). In contrast, Granite-Guardian-3.2-5B showed the best generalization with only a 6.5% gap. A "helpful mode" jailbreak was also discovered where two guardrail models (Nemotron-Safety-8B, Granite-Guardian-3.2-5B) generated harmful content instead of blocking it, representing a novel failure mode. These findings suggest that benchmark performance may be misleading due to training data contamination, and that generalization ability, not overall accuracy, should be the primary metric for guardrail evaluation.