Localize, Then Reason: Visual Latent Structural Reasoning for Molecular Properties and Edits

Local chemical perception and property reasoning are both essential for understanding how molecular structure determines properties. Current LLM-based chemical reasoning methods either receive SMILES/molecular images together with descriptions of local motifs, or reason directly from molecular images. Neither approach enables the model to focus on chemically meaningful regions before reasoning. To address this gap, we propose Visual Latent Structural Reasoning (VLSR), an end-to-end framework that jointly learns localization and reasoning from molecular images. Central to our approach is a localize-then-reason strategy. VLSR first learns to locate chemically meaningful regions in a molecular image. It then reasons about their property effects in a compact latent workspace before producing the final answer. Under the same inference setup, this design achieves 9.6X higher throughput than a comparable textual-reasoning baseline.

SCOPE-DTI: Semi-Inductive Dataset Construction and Framework Optimization for Practical Usability Enhancement in Deep Learning-Based Drug Target Interaction Prediction

Deep learning-based drug-target interaction (DTI) prediction methods have demonstrated strong performance; however, real-world applicability remains constrained by limited data diversity and modeling complexity. To address these challenges, we propose SCOPE-DTI, a unified framework combining a large-scale, balanced semi-inductive human DTI dataset with advanced deep learning modeling. Constructed from 13 public repositories, the SCOPE dataset expands data volume by up to 100-fold compared to common benchmarks such as the Human dataset. The SCOPE model integrates three-dimensional protein and compound representations, graph neural networks, and bilinear attention mechanisms to effectively capture cross domain interaction patterns, significantly outperforming state-of-the-art methods across various DTI prediction tasks. Additionally, SCOPE-DTI provides a user-friendly interface and database. We further validate its effectiveness by experimentally identifying anticancer targets of Ginsenoside Rh1. By offering comprehensive data, advanced modeling, and accessible tools, SCOPE-DTI accelerates drug discovery research.

MUI-TARE: Multi-Agent Cooperative Exploration with Unknown Initial Position

Multi-agent exploration of a bounded 3D environment with unknown initial positions of agents is a challenging problem. It requires quickly exploring the environments as well as robustly merging the sub-maps built by the agents. We take the view that the existing approaches are either aggressive or conservative: Aggressive strategies merge two sub-maps built by different agents together when overlap is detected, which can lead to incorrect merging due to the false-positive detection of the overlap and is thus not robust. Conservative strategies direct one agent to revisit an excessive amount of the historical trajectory of another agent for verification before merging, which can lower the exploration efficiency due to the repeated exploration of the same space. To intelligently balance the robustness of sub-map merging and exploration efficiency, we develop a new approach for lidar-based multi-agent exploration, which can direct one agent to repeat another agent's trajectory in an \emph{adaptive} manner based on the quality indicator of the sub-map merging process. Additionally, our approach extends the recent single-agent hierarchical exploration strategy to multiple agents in a \emph{cooperative} manner by planning for agents with merged sub-maps together to further improve exploration efficiency. Our experiments show that our approach is up to 50\% more efficient than the baselines on average while merging sub-maps robustly.