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arXiv 最近完成扫描:2026-11-08 17:39 · 全站最近入库:2026-11-08 06:02各信源进度 →

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新论文 · v1arXiv:2611.07653

PharmAgents2: Towards Autonomous End-to-End Drug Discovery

Haichuan Tan, Bowen Gao, Tao Huang, Jiaxin Tan, Xin Hong, Baoguo Yao, Yifei Wang, Zhichao Deng 等 25 位作者

原文摘要

Drug discovery requires continuous scientific decision-making across a vast research space. We introduce PharmAgents2, an autonomous system for end-to-end drug discovery that combines knowledge-enhanced decision-making with organized large-scale exploration. Paper2Skill extracts transferable scientific decision knowledge from public sources and, together with expert-developed skills, supports research decisions. Self-Scaling Discovery expands exploration through parallel agents inheriting research context and decision-making capabilities across targets, scientific hypotheses, and discovery strategies. We introduce PharmAgents-Bench v0.1, comprising 121 questions across nine decision scenarios and three end-to-end tasks assessed with expert-defined process rubrics. PharmAgents2 outperforms evaluated baselines in most decision categories and achieves the highest process scores on all three end-to-end tasks. In three real-world studies, autonomous investigations generated findings subsequently supported by human-executed experiments. For LpxH, PharmAgents2 hypothesized a previously unreported allosteric site and screened compounds against it, identifying a novel inhibitor scaffold with experimentally confirmed inhibitory activity and binding. For JAK1, it prioritized a covalent inhibition strategy and nominated compounds with experimentally demonstrated activity. Starting from a known bioactive molecule, Self-Scaling Discovery explored candidate targets across the proteome and identified a new binding target, with the interaction subsequently confirmed experimentally. PharmAgents2 represents a prototype of a virtual pharmaceutical company, marking a step toward autonomous end-to-end drug discovery.

cs.AI · q-bio.QM

版本更新 · v2arXiv:2609.06925

Frequency Moments Beyond Equality: Streaming Cosine Density Moments

Qin Zhang

原文摘要

For a stream of nonzero vectors $x_1,\ldots,x_n\in\mathbb{R}^d$, let $u_i=x_i/\|x_i\|_2$. We define the cosine density of the $i$-th stream element by $D_i:=\sum_{j\in[n]}\langle u_i,u_j\rangle$ and study the density moments $M_p:=\sum_{i\in[n]}D_i^p$ in both the signed- and nonnegative-cosine regimes. These quantities are similarity-aware analogues of classical frequency moments: replacing cosine similarity by equality (that is, $D_i = \sum_{j\in[n]} \mathbf{1}\{u_j = u_i\}$) gives $M_p=F_{p+1}$ and, in particular, $M_{-1}=F_0$, the number of distinct elements. We give one-pass streaming algorithms and lower bounds whose dependence on $d$ is tight up to logarithmic factors for $p=-1$, $p=1$, and even $p \ge 2$ (the latter under signed cosine), and whose exponents differ by less than $1/2$ for odd $p \ge 3$ under nonnegative cosine. Our results thus extend several fundamental statistics from the classical data stream literature to cosine similarity, a widely used measure for comparing vector embeddings in modern AI systems. The main challenge in proving a space lower bound for nonnegative cosine is to eliminate unwanted contributions without relying on pairs of opposite vectors. We address this through a construction that we call \emph{equal-sum moment isolation}: two insertion-only prefixes have the same cardinality and vector sum, and a finite-difference comparison cancels the baseline shared by all their vectors while isolating the desired higher-order signal. This proof framework may be useful for other insertion-only streaming lower bounds, where direct cancellation is not possible.

cs.DS

新论文 · v1arXiv:2610.39512

DEG: Diffusion-Enhanced GFlowNet for Solving Vehicle Routing Problems

Ni Zhang, Zhiqin Zhang, Ling Pan, Hoong Chuin Lau, Zhiguang Cao

原文摘要

Traditional neural solvers for solving vehicle routing problems (VRPs) often suffer from limited solution diversity, motivating the development of Generative Flow Network (GFlowNet)-based models. However, the effectiveness of these models is frequently constrained by insufficient flow expansion in high-reward regions, limiting their ability to distribute probability across promising solution routes. Deeper exploration could yield superior results. Diffusion models, in contrast, provide stronger structural guidance for exploration. These two paradigms are naturally complementary: GFlowNet can supply edge-level signals for diffusion to embed, while diffusion can guide broader exploration. Leveraging this synergy, we propose Diffusion-Enhanced GFlowNet (DEG), a novel framework that integrates GFlowNet with a diffusion model to encourage richer flow expansion toward high-reward regions and derive higher-quality solutions. Specifically, DEG exploits GFlowNet's inherent diversity to generate edge-specific backward signals, applies the stochastic noise schedule of diffusion to perturb these signals, and then denoises them within the GFlowNet paradigm. To further improve scalability, we introduce a specialized decoder capable of dynamically adapting to diverse problem scales. Extensive experimental evaluations on synthetic and real-world datasets, including instances with up to 10,000 nodes, demonstrate that DEG consistently achieves favorable performance compared to baseline methods.

cs.AI

版本更新 · v2arXiv:2610.13020

Trajectory-Aware Policy Optimization: Closing the State Distribution Gap in Long-Horizon LLM RL

Zhicheng Cai, Hanlin Wu, Weinan Dai, Yuyan Zhou, Wei-Ying Ma, Ya-Qin Zhang, Hao Zhou

原文摘要

Reinforcement learning (RL) has become a dominant paradigm for enhancing LLMs' reasoning capabilities. Yet long-horizon autoregressive rollouts introduce a fundamental limitation: local policy mismatch can compound into severe state distribution shift over trajectories. Existing LLM RL methods, such as GRPO and GSPO, control policy mismatch at the token or sequence level, but overlook this trajectory-induced shift, causing training instability and eventual collapse as the horizon grows. To close the state distribution gap, we propose Trajectory-Aware Policy Optimization (TAPO), a principled framework that theoretically derives the state-distribution correction from the off-policy policy gradient and incorporates it into the RL objective. TAPO further employs a geometric-mean estimator for variance reduction, together with a length-aware dynamic clipping that prevents overly deviated updates across the trajectory. Extensive experiments demonstrate that TAPO significantly surpasses existing LLM RL algorithms across eight competition-level benchmarks, achieving up to 48% and 12% improvement over GRPO on mathematical reasoning and algorithmic coding, with substantially enhanced training stability.

cs.LG

首次观测 · 记录 #1ACL Anthology · ACL 2026:acl:2026.acl-long.255ACL Anthology · ACL 2026

Writing-RL: Advancing Long-form Writing via Adaptive Curriculum Reinforcement Learning

Xuanyu Lei, Chenliang Li Alibaba Group, Yuning Wu Alibaba Group, Kaiming Liu Tsinghua University, Tsinghua University, Weizhou Shen, Peng Li Tsinghua University, Ming Yan Alibaba Group, Fei Huang Alibaba Group US 等 10 位作者

原文摘要

Recent advances in Large Language Models (LLMs) have enabled strong performance in long-form writing, but current training paradigms remain limited: Supervised Fine-Tuning (SFT) remains constrained by data saturation and performance ceilings, while Reinforcement Learning with Verifiable Reward (RLVR), though successful in verifiable domains like math and code, cannot be directly migrated to open-ended long-form writing due to a lack of ground-truths. To further advance long-form writing, we present Writing-RL: an Adaptive Curriculum Reinforcement Learning framework to advance long-form writing capabilities beyond SFT. The framework consists of three key components: Margin-aware Data Selection strategy that prioritizes samples with high learning potential, Pairwise Comparison Reward mechanism that provides discriminative learning signals in the absence of verifiable rewards, and Dynamic Reference Scheduling approach, which plays a critical role by adaptively adjusting task difficulty based on evolving model performance. Experiments on 7B-scale writer models show that Writing-RL effectively improves long-form writing performance over strong SFT baselines. Furthermore, we observe that models trained with long-output RL generalize surprisingly well to long-input reasoning tasks, potentially offering a promising perspective for rethinking long-context training.

cs.CL

Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表

版本更新 · v2arXiv:2402.05120Google Research

More Agents Is All You Need

Junyou Li, Qin Zhang, Yangbin Yu, Qiang Fu, Deheng Ye

原文摘要

We find that, simply via a sampling-and-voting method, the performance of large language models (LLMs) scales with the number of agents instantiated. Also, this method, termed as Agent Forest, is orthogonal to existing complicated methods to further enhance LLMs, while the degree of enhancement is correlated to the task difficulty. We conduct comprehensive experiments on a wide range of LLM benchmarks to verify the presence of our finding, and to study the properties that can facilitate its occurrence. Our code is publicly available at: https://github.com/MoreAgentsIsAllYouNeed/AgentForest

cs.CL · cs.AI · cs.LG