Jiashu Li | Search arXiv

arXiv2026

Language-Informed Flow Matching for Trend-Guided Structure-Based 3D Molecular Generation

Structure-based drug design (SBDD) requires ligands that satisfy both 3D target affinity and 1D chemical validity. Existing controllable generation methods often rely on task-specific fine-tuning or externally imposed sampling-time guidance, adding cost and potentially conflicting with evolving 3D geometric constraints. We propose LiFT, a language-informed cross-modal framework built on Flow Matching for trend-guided 3D molecular generation across both de novo design and scaffold hopping. LiFT uses a "Sense-Evolve-Assemble" agent to generate target-aware SMILES as intermediate chemical conditions, from which a pre-trained chemical foundation model extracts continuous semantic priors. These priors are integrated into geometric generation through a lightweight semantic projector with zero-initialized adaptive normalization for stable cross-modal conditioning. We further introduce a Self-Conditioned Decoupled Router (SCDR), which modulates the velocity field according to intermediate structural states during ODE integration. Experiments on Cross-Docked2020 show that LiFT achieves competitive distribution matching while improving medicinal chemistry metrics and maintaining competitive structural validity under task-steering settings without additional generator fine-tuning. Our results suggest that language-derived chemical priors provide effective trend-level guidance for 3D molecular generation. Code and released artifacts are available at https://github.com/kasurl/LiFT.

cs.LG↗

arXiv2026

Evidence-Grounded Trustworthy Multimodal Reasoning and Evaluation Benchmark in Complex Urban Scenes

While Multimodal Large Language Models (MLLMs) demonstrate impressive performance in benign scenarios, their cognitive reliability deteriorates significantly in complex scenes under adverse conditions. In these settings, models often rely on implicit inference without sufficient visual evidence, leading to a disconnect between perception and reasoning. Meanwhile, existing outcome-oriented benchmarks evaluate only final predictions and fail to diagnose failures in the underlying reasoning process. To address this gap, the authors propose AD2-Bench, which introduces a Hierarchical Visual Diagnosis framework that decomposes reasoning into a structured Chain of Evidence (CoE). This fine-grained diagnosis reveals that robust multimodal reasoning fundamentally depends on accurate evidence acquisition. Building on this perspective, the authors formulate reasoning from a probabilistic viewpoint and identify two primary causes of reasoning failure: Spatial Ambiguity, where models fail to distinguish target objects from background clutter, resulting in localization errors; and Semantic Uncertainty, where degraded visual features lead to incorrect semantic interpretation, resulting in understanding errors. To overcome these evidence deficiencies, they further propose Evidence-grounded Visual Reasoning (EGVOR), which replaces implicit reasoning with the explicit generation of Evidence Atoms - structured spatial-semantic triplets that enforce tight alignment between localization and semantic understanding. The model is trained through a hierarchical curriculum that progresses from reflective supervision construction to reinforcement learning, where reducing reasoning variance is explicitly rewarded. Extensive experiments demonstrate that EGVOR substantially improves reasoning stability under adverse conditions, providing a more robust framework for trustworthy multimodal cognition.

cs.CV↗