AI Agents in Drug Discovery

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled with perception, computation, action, and memory tools, these agentic AI systems could integrate diverse biomedical data, execute tasks, carry out experiments via robotic platforms, and iteratively refine hypotheses in closed loops. We provide a conceptual and technical overview of agentic AI architectures, ranging from ReAct and Reflection to Supervisor and Swarm systems, and illustrate their applications across key stages of drug discovery, including literature synthesis, toxicity prediction, automated protocol generation, small-molecule synthesis, drug repurposing, and end-to-end decision-making. To our knowledge, this represents the first comprehensive work to present real-world implementations and quantifiable impacts of agentic AI systems deployed in operational drug discovery settings. Early implementations demonstrate substantial gains in speed, reproducibility, and scalability, compressing workflows that once took months into hours while maintaining scientific traceability. We discuss the current challenges related to data heterogeneity, system reliability, privacy, and benchmarking, and outline future directions towards technology in support of science and translation.

Low Complexity Beam Searching Using Trajectory Information in Mobile Millimeter-wave Networks

Millimeter-wave and terahertz systems rely on beamforming/combining codebooks for finding the best beam directions during the initial access procedure. Existing approaches suffer from large codebook sizes and high beam searching overhead in the presence of mobile devices. To alleviate this problem, we suggest utilizing the similarity of the channel in adjacent locations to divide the UE trajectory into a set of separate regions and maintain a set of candidate paths for each region in a database. In this paper, we show the tradeoff between the number of regions and the signalling overhead, i.e., higher number of regions corresponds to higher signal-to-noise ratio (SNR) but also higher signalling overhead for the database. We then propose an optimization framework to find the minimum number of regions based on the trajectory of a mobile device. Using realistic ray tracing datasets, we demonstrate that the proposed method reduces the beam searching complexity and latency while providing high SNR.