8 papers
RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
Yanqiao Zhu, Jingru Gan, Xiaoqi Sun +8
Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial…
Can Current Agents Close the Discovery-to-Application Gap? A Case Study in Minecraft
Zhou Ziheng, Huacong Tang, Jinyuan Zhang +9
Discovering causal regularities and applying them to build functional systems--the discovery-to-application loop--is a hallmark of general intelligence, yet evaluating this capacit…
CORGI: GNNs with Convolutional Residual Global Interactions for Lagrangian Simulation
Ethan Ji, Yuanzhou Chen, Arush Ramteke +5
Partial differential equations (PDEs) are central to dynamical systems modeling, particularly in hydrodynamics, where traditional solvers often struggle with nonlinearity and compu…
Accelerating Time Series Foundation Models with Speculative Decoding
Pranav Subbaraman, Fang Sun, Jinxi Yu +4
Time series forecasting drives operational decisions under tight latency budgets, and autoregressive time series foundation models (TSFMs) increasingly deliver the most accurate fo…
Why Are We Moral? An LLM-based Agent Simulation Approach to Study Moral Evolution
Zhou Ziheng, Huacong Tang, Mingjie Bi +7
The evolution of morality presents a puzzle: natural selection should favor self-interest, yet humans developed moral systems promoting altruism. Traditional approaches must abstra…
FD-Bench: A Modular and Fair Benchmark for Data-driven Fluid Simulation
Haixin Wang, Ruoyan Li, Fred Xu +7
Data-driven modeling of fluid dynamics has advanced rapidly with neural PDE solvers, yet a fair and strong benchmark remains fragmented due to the absence of unified PDE datasets a…
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics
Fang Sun, Zijie Huang, Haixin Wang +4
Accurately predicting long-horizon molecular dynamics (MD) trajectories remains a significant challenge, as existing deep learning methods often struggle to retain fidelity over ex…
Automated Molecular Concept Generation and Labeling with Large Language Models
Zimin Zhang, Qianli Wu, Botao Xia +4
Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molec…