Zhao Qj

Yubo Wang, Qiuyu Zhao, Zenghui Sun et al.

Memory Manager models are pivotal in agent systems. Existing methods rely predominantly on LLM-judged synthetic question-answer (QA) pairs, making memory valuation dependent on sampled queries and the downstream reader. To address this limitation, we propose \textbf{CMI-Mem}, a reinforcement learning(RL)-based lightweight memory manager model with a hybrid reward that combines downstream QA correctness and intrinsic Conditional Mutual Information (CMI). CMI evaluates the information contributed by new conversational inputs relative to the current memory state without conditioning on a sampled QA query, thereby complementing rather than replacing QA grounding. Our codes are available at: https://github.com/Wyb0627/CMIMem , and the CMI-Mem-4B model checkpoint is available at: https://www.modelscope.cn/models/wyb0627/CMIMem-4B

Tianming Han, Li Zhang, Qi Zhao

Effective molecular representation learning is crucial for accurate molecular property prediction. Recently, numerous self-supervised learning (SSL) approaches leveraging 3D GNNs have been developed to capture comprehensive 3D structural information for drug discovery. However, existing methods lack explicit physical constraints and are highly susceptible to geometric noise induced by coarse empirical force fields during large-scale pre-training.Furthermore, they overlook dynamic feature modulation during downstream adaptation, often resulting in catastrophic forgetting and negative transfer. To address these limitations, we introduce SenCos-GEM, a novel explicitly decoupled geometry-enhanced molecular representation learning framework that incorporates SENet-calibrated and law-of-cosines-constrained enhancements. SenCos-GEM employs a physics-guided geometric consistency loss based on the law of cosines to derive high-fidelity and mathematically invariant 3D spatial priors. In addition, lightweight Squeeze-and-Excitation (SE) modules are integrated into the backbone as task-specific adapters, while a dual-modulation prediction head combines Feature-wise Linear Modulation (FiLM) and SENet mechanisms to enable dynamic feature recalibration. SenCos-GEM demonstrates highly competitive performance across diverse classification and regression tasks on MoleculeNet benchmark, establishing new state-of-the-art results specifically on 3D conformation-sensitive regression tasks, such as FreeSolv, Lipophilicity, and QM9, achieving relative error reductions of 12.9% (RMSE), 5.3% (RMSE), and 8.2% (MAE), respectively. Moreover, our model exhibits superior capability in distinguishing stereoisomers and discriminating conformational perturbations, underscoring its robust spatial modeling performance. Collectively, SenCos-GEM represents a significant breakthrough in accurate molecular property prediction.

Tianming Han, Zhijie Pan, Wenchi Ge et al.

The traditional "one drug, one target" paradigm of structure-based drug design (SBDD) frequently proves inadequate for treating multifactorial diseases such as cancer and neurodegenerative disorders, owing to compensatory signaling pathways and the emergence of drug resistance. While polypharmacology offers a synergistic therapeutic strategy, the rational design of ligands capable of simultaneously satisfying the geometric constraints imposed by multiple targets remains a major computational bottleneck. This review positions geometric deep learning (GDL) as a powerful integrative approach to overcome these limitations. We systematically survey GDL architectures ranging from invariant graph neural networks to SE(3)-equivariant diffusion models that harness non-Euclidean molecular data to capture intrinsic three-dimensional (3D) structural interdependencies. We critically analyze GDL applications across three core dimensions, including the characterization of shared binding pockets via geometric embeddings, multi-target bioactivity prediction through heterogeneous graph fusion, and de novo generation of dual-target ligands. Particular emphasis is placed on emerging structure-conditioned generative algorithms that integrate diffusion models with reinforcement learning to autonomously resolve complex geometric conflicts between competing binding sites. Furthermore, we evaluate the pivotal role of multimodal omics integration and specialized geometric benchmarking infrastructures in validating these models. By synthesizing these methodological advances, this review elucidates the paradigm shift in drug discovery from serendipitous exploration to rational, structure-driven polypharmacological molecular engineering, thereby providing a clear, structured guide for navigating the complexities of next-generation therapeutics.

Nilesh Prasad Pandey, Jason Kong, Lanxiang Hu et al.

Memory-augmented LLM agents maintain context across hundreds of interactions through agentic memory systems that actively curate retrieved content with LLM-generated metadata such as summaries, keywords, and tags. From an inference cost standpoint, every retrieval triggers a full re-encoding of these structured memory units into Key-Value (KV) states, which dominates prefill latency. Existing training-free KV reuse methods mitigate this by selectively recomputing a small fraction of tokens, but were designed for RAG-style raw passages and degrade on structured agentic memories. We present AgentKVShift, a training-free, probe-guided KV residual correction method that operates per retrieved memory unit. One of the crucial insights we demonstrate is that the per-memory KV reuse residual decomposes into a shared memory-level offset plus small token-wise fluctuations. Estimating this offset from a small probe set allows us to correct every reused token by a single weighted correction. Unlike prior reuse methods which decide which tokens to recompute and leave the rest of the cache stale, AgentKVShift also corrects the tokens it does not recompute, turning the refresh budget into useful signal across the entire chunk. Across four open-source LLMs spanning 3B to 32B parameters and two long-horizon agentic memory benchmarks (long-term dialogue and agentic applications), AgentKVShift achieves near full recompute performance while refreshing only 10-30% of the cache, outperforming baselines at the same recompute ratio. It requires up to 5x lower recompute to reach this near-full performance, which prior reuse methods only attain at 45-55% refresh. In this regime, AgentKVShift delivers prefill speedups of 2-3.5x over no-KV-reuse on a single A100. AgentKVShift orthogonally composes with KV cache quantization, retaining over 2x the F1 of prior reuse methods under aggressive 2- and 4-bit settings.