activity
20072026
most citedDiffusion Models in Drug Design

106 citations · 118 across the 11 of their papers we have counts for

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Showing 2026Show all

6 papers · 1 filter

cs.LG2026

Bayesian Optimization with Rich Auxiliary Information via LLMs

Tejus Gupta, Efe Mert Karagözlü, Rohit Sonker +2

Bayesian Optimization (BO) is widely used for optimizing expensive black-box functions, yet it typically reduces each expensive experiment to an input and its objective value, disc…

cs.AI2026

Making Every Tool Call Count: Necessary Tool-Evidence Path Rewards for Agentic Vision-Language Models

Xingming Long, Yu Liu, Zhiwei Yang +7

Modern vision-language models (VLMs) can directly answer many image-grounded questions, yet they often struggle with complex queries requiring fine-grained visual details or extern…

cs.AI2026

CONTRAMEM: Learning Self-Evolving Procedural Memory from Contrasting Multi-Model Trajectories

Zheyuan Deng, Binghang Lu, Hanqi Feng +11

Autonomous computer-use agents are increasingly applied to long-horizon tasks requiring coordinated application calls, persistent state tracking, and verifier-sensitive writes, yet…

cs.CR2026

CARE: Pre-Execution Command Verification for Shell-Executing LLM Agents

Yu Liu, Wenxiao Zhang, Zhiwei Yang +7

Large Language Model (LLM) agents are increasingly used for coding and terminal automation, making shell-command dispatch a high-stakes runtime control point. We study command-leve…

math.OC2026

Efficient Convexification of Kolmogorov-Arnold Networks with Polynomial Functional Forms Via a Continuous Graham Scan Approach

Tianwei Li, Daniel Ovalle, Barnabas Poczos +3

Deterministic global optimization of nonlinear models is important in many scientific and engineering applications. This framework typically involves repeatedly solving convex rela…

cs.LG2026

Breaking the Bottlenecks: Scalable Diffusion Models for 3D Molecular Generation

Adrita Das, Peiran Jiang, Dantong Zhu +2

Diffusion models have emerged as a powerful class of generative models for molecular design, capable of capturing complex structural distributions and achieving high fidelity in 3D…