Wenjie Du

Junfeng Fang, Shuai Zhang, Chang Wu et al.

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge repositories and advanced logical inference capabilities, has emerged as a promising way for efficient and effective MRL. Despite their potential, these methods predominantly rely on the textual data, thus not fully harnessing the wealth of structural information inherent in molecular graphs. Moreover, the absence of a unified framework exacerbates the issue of information underutilization, as it hinders the sharing of interaction mechanism learned across diverse datasets. To address these challenges, this work proposes a novel LLM-based multi-modal framework for Molecular inTeraction prediction following Chain-of-Thought (CoT) theory, termed MolTC, which effectively integrate graphical information of two molecules in pair. To train MolTC efficiently, we introduce a Multi-hierarchical CoT concept to refine its training paradigm, and conduct a comprehensive Molecular Interactive Instructions dataset for the development of biochemical LLMs involving MRL. Our experiments, conducted across various datasets involving over 4,000,000 molecular pairs, exhibit the superiority of our method over current GNN and LLM-based baselines. Code is available at https://github.com/MangoKiller/MolTC.

Hao Wen, Shizuo Tian, Borislav Pavlov et al.

Large language models (LLMs) have brought exciting new advances to mobile UI agents, a long-standing research field that aims to complete arbitrary natural language tasks through mobile UI interactions. However, existing UI agents usually demand powerful large language models that are difficult to be deployed locally on end-users' devices, raising huge concerns about user privacy and centralized serving cost. Inspired by the remarkable coding abilities of recent small language models (SLMs), we propose to convert the UI task automation problem to a code generation problem, which can be effectively solved by an on-device SLM and efficiently executed with an on-device code interpreter. Unlike normal coding tasks that can be extensively pre-trained with public datasets, generating UI automation code is challenging due to the diversity, complexity, and variability of target apps. Therefore, we adopt a document-centered approach that automatically builds fine-grained API documentation for each app and generates diverse task samples based on this documentation. By guiding the agent with the synthetic documents and task samples, it learns to generate precise and efficient scripts to complete unseen tasks. Based on detailed comparisons with state-of-the-art mobile UI agents, our approach effectively improves the mobile task automation with significantly higher success rates and lower latency/token consumption. Code is open-sourced at https://github.com/MobileLLM/AutoDroid-V2.

Wenjie Du, Li Jiang, Keda Tao et al.

Reasoning large language models exhibit complex reasoning behaviors through the extended chain-of-thought generation, creating unprecedented Key-Value (KV) cache overhead during the decoding phase. Existing KV cache compression methods underperform on reasoning models: token-dropping methods break reasoning integrity by discarding critical information, while head-reallocating methods mistakenly compress reasoning-critical heads since they are designed for retrieval tasks, resulting in significant performance degradation as compression rates increase. We hypothesize that KV heads exhibit functional heterogeneity in reasoning models-some heads are critical for chain-of-thought consistency while others are compressible. To validate and exploit this insight, we propose RLKV, a novel reasoning-critical head identification framework, which uses reinforcement learning to directly optimize the relationship between each head's cache usage and reasoning quality. As RLKV produces rewards from actual generated samples during training, it naturally identifies heads relevant to reasoning behaviors. We then allocate full KV cache to these heads while applying compressed constant KV cache to others for efficient inference. Our experiments reveal that only a small fraction of attention heads is essential for reasoning, enabling our KV compression approach to outperform baseline methods while achieving 20-50% cache reduction with near lossless performance compared to uncompressed results.