Minyeong Hwang

Ziseok Lee, Minyeong Hwang, Sanghyun Jo et al.

Inference-time steering enables pretrained diffusion/flow models to be adapted to new tasks without retraining. A widely used approach is the ratio-of-densities method, which defines a time-indexed target path by reweighting probability-density trajectories from multiple models with positive, or in some cases, negative exponents. This construction, however, harbors a critical and previously unformalized failure mode: Marginal Path Collapse, where intermediate densities become non-normalizable even though endpoints remain valid. Collapse arises systematically when composing heterogeneous models trained on different noise schedules or datasets, including a common setting in molecular design where de-novo, conformer, and pocket-conditioned models must be combined for tasks such as flexible-pose scaffold decoration. We provide a novel and complete solution for the problem. First, we derive a simple path existence criterion that predicts exactly when collapse occurs from noise schedules and exponents alone. Second, we introduce Adaptive path Correction with Exponents (ACE), which extends Feynman-Kac steering to time-varying exponents and guarantees a valid probability path. On a synthetic 2D benchmark and on flexible-pose scaffold decoration, ACE eliminates collapse and enables high-guidance compositional generation, improving distributional and docking metrics over constant-exponent baselines and even specialized task-specific scaffold decoration models. Our work turns ratio-of-densities steering with heterogeneous experts from an unstable heuristic into a reliable tool for controllable generation.

Minyeong Hwang, Ziseok Lee, Kwang-Soo Kim et al.

Linker generation is critical in drug discovery applications such as lead optimization and PROTAC design, where molecular fragments are assembled into diverse drug candidates via molecular linker. Existing methods fall into point cloud-free and point cloud-aware categories based on their use of fragments' 3D poses alongside their topologies in sampling the linker's topology. Point cloud-free models prioritize sample diversity but suffer from lower validity due to overlooking fragments' spatial constraints, while point cloud-aware models ensure higher validity but restrict diversity by enforcing strict spatial constraints. To overcome these trade-offs without additional training, we propose HybridLinker, a framework that enhances point cloud-aware inference by providing diverse bonding topologies from a pretrained point cloud-free model as guidance. At its core, we propose LinkerDPS, the first diffusion posterior sampling (DPS) method operating across point cloud-free and point cloud-aware spaces, bridging molecular topology with 3D point clouds via an energy-inspired function. By transferring the diverse sampling distribution of point cloud-free models into the point cloud-aware distribution, HybridLinker significantly surpasses baselines, improving both validity and diversity in foundational molecular design and applied drug optimization tasks, establishing a new DPS framework in the molecular domains beyond imaging.

Hyun Ryu, Doohyuk Jang, Hyemin S. Lee et al.

Peer review serves as a backbone of academic research, but in most AI conferences, the review quality is degrading as the number of submissions explodes. To reliably detect low-quality reviews, we define misinformed review points as either "weaknesses" in a review that contain incorrect premises, or "questions" in a review that can be already answered by the paper. We verify that 15.2% of weaknesses and 26.4% of questions are misinformed and introduce ReviewScore indicating if a review point is misinformed. To evaluate the factuality of each premise of weaknesses, we propose an automated engine that reconstructs every explicit and implicit premise from a weakness. We build a human expert-annotated ReviewScore dataset to check the ability of LLMs to automate ReviewScore evaluation. Then, we measure human-model agreements on ReviewScore using eight current state-of-the-art LLMs and verify moderate agreements. We also prove that evaluating premise-level factuality shows significantly higher agreements than evaluating weakness-level factuality. A thorough disagreement analysis further supports a potential of fully automated ReviewScore evaluation.