UniSAFE: A Comprehensive Benchmark for Safety Evaluation of Unified Multimodal Models

Unified Multimodal Models (UMMs) offer powerful cross-modality capabilities but introduce new safety risks not observed in single-task models. Despite their emergence, existing safety benchmarks remain fragmented across tasks and modalities, limiting the comprehensive evaluation of complex system-level vulnerabilities. To address this gap, we introduce UniSAFE, the first comprehensive benchmark for system-level safety evaluation of UMMs across 7 I/O modality combinations, spanning conventional tasks and novel multimodal-context image generation settings. UniSAFE is built with a shared-target design that projects common risk scenarios across task-specific I/O configurations, enabling controlled cross-task comparisons of safety failures. Comprising 6,802 curated instances, we use UniSAFE to evaluate 15 state-of-the-art UMMs, both proprietary and open-source. Our results reveal critical vulnerabilities across current UMMs, including elevated safety violations in multi-image composition and multi-turn settings, with image-output tasks consistently more vulnerable than text-output tasks. These findings highlight the need for stronger system-level safety alignment for UMMs. Our code and data are publicly available at https://github.com/segyulee/UniSAFE

MolHIT: Advancing Molecular-Graph Generation with Hierarchical Discrete Diffusion Models

Molecular generation with diffusion models has emerged as a promising direction for AI-driven drug discovery and materials science. While graph diffusion models have been widely adopted due to the discrete nature of 2D molecular graphs, existing models suffer from low chemical validity and struggle to meet the desired properties compared to 1D modeling. In this work, we introduce MolHIT, a powerful molecular graph generation framework that overcomes long-standing performance limitations in existing methods. MolHIT is based on the Hierarchical Discrete Diffusion Model, which generalizes discrete diffusion to additional categories that encode chemical priors, and decoupled atom encoding that splits the atom types according to their chemical roles. Overall, MolHIT achieves new state-of-the-art performance on the MOSES dataset with near-perfect validity for the first time in graph diffusion, surpassing strong 1D baselines across multiple metrics. We further demonstrate strong performance in downstream tasks, including multi-property guided generation and scaffold extension.

KLASS: KL-Guided Fast Inference in Masked Diffusion Models

Masked diffusion models have demonstrated competitive results on various tasks including language generation. However, due to its iterative refinement process, the inference is often bottlenecked by slow and static sampling speed. To overcome this problem, we introduce `KL-Adaptive Stability Sampling' (KLASS), a fast yet effective sampling method that exploits token-level KL divergence to identify stable, high-confidence predictions. By unmasking multiple tokens in each iteration without any additional model training, our approach speeds up generation significantly while maintaining sample quality. On reasoning benchmarks, KLASS achieves up to $2.78\times$ wall-clock speedups while improving performance over standard greedy decoding, attaining state-of-the-art results among diffusion-based samplers. We further validate KLASS across diverse domains, including text, image, and molecular generation, showing its effectiveness as a broadly applicable sampler across different models.

Conditional Synthesis of 3D Molecules with Time Correction Sampler

Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific chemical properties and generating meaningful samples from the data distribution. In this work, we present Time-Aware Conditional Synthesis (TACS), a novel approach to conditional generation on diffusion models. It integrates adaptively controlled plug-and-play "online" guidance into a diffusion model, driving samples toward the desired properties while maintaining validity and stability. A key component of our algorithm is our new type of diffusion sampler, Time Correction Sampler (TCS), which is used to control guidance and ensure that the generated molecules remain on the correct manifold at each reverse step of the diffusion process at the same time. Our proposed method demonstrates significant performance in conditional 3D molecular generation and offers a promising approach towards inverse molecular design, potentially facilitating advancements in drug discovery, materials science, and other related fields.