Fang Sun, Hekai Cheng, Ruoyan Li, Yuanzhou Chen, Wei Wang, Jason Cong, Yizhou Sun
Kohn-Sham density functional theory (DFT) is the standard method for computing the electronic structure of molecules and materials, but its self-consistent-field (SCF) iterations make it expensive for large systems and high-throughput screening. Machine-learned Hamiltonian models offer a shortcut: an equivariant network predicts the Kohn-Sham Hamiltonian matrix in one forward pass, and diagonalizing the prediction yields orbital energies, the HOMO-LUMO gap, molecular orbitals and the electron density. These models are trained to match the reference matrix entry by entry, yet a small entry-wise error does not guarantee accurate eigenvalues or eigenvectors. Two physics-informed alternatives go partway: a recently proposed wavefunction-alignment loss adds a spectral penalty without diagonalizing the prediction, and matching the electron density of the diagonalized prediction supervises it directly. Neither is complete: by representing the prediction error in the eigenbasis of the reference Hamiltonian, we show that each sees only part of the error, and that shifting the predicted orbital energies leaves the electron density exactly unchanged. The same analysis identifies a complete training signal: the cumulative local density of states (cumulative LDOS), the number of electrons at each point in space with energy below a given threshold. The cumulative LDOS is a single physical observable that contains the electron density as a special case, responds to every component of the error, determines the Hamiltonian uniquely, and yields gradients that do not vanish for large orbitalenergy errors. Fine-tuning three Hamiltonian networks on QH9 in this way, which we call FermiScope, reduces the HOMO-LUMO gap error without increasing the element-wise error. The gains carry over to out-of-distribution and molecular-dynamics splits, where the wavefunction-alignment loss helps less.
Zhou Ziheng, Huacong Tang University of California, Los Angeles, Mingjie Bi Beijing Institute for General Artificial Intelligence, Wanying He Wuhan University, Fang Sun, Yizhou Sun University of California, Los Angeles and Amazon, Ying Nian Wu, Demetri Terzopoulos University of California, Los Angeles 等 10 位作者
The evolution of morality presents a puzzle: natural selection should favor self-interest, yet humans developed moral systems promoting altruism. Traditional approaches must abstract away cognitive processes, leaving open how cognitive factors shape moral evolution. We introduce an LLM-based agent simulation framework that brings cognitive realism to this question: agents with varying moral dispositions perceive, remember, reason, and decide in a simulated prehistoric hunter-gatherer society. This enables us to manipulate factors that traditional models cannot represent—such as moral type observability and communication bandwidth—and to discover emergent cognitive mechanisms from agent interactions. Across 20 runs spanning four settings, we find that cooperation and mutual help are the central driver of evolutionary survival, with universal and reciprocal morality exhibiting the most stable outcomes across conditions while selfishness is strongly disfavoured. Beyond cooperation itself, we further identify cognition as a central mediator—most clearly through a cost of moral judgment that shifts the winning moral type across settings, with a self-purging effect among selfish agents as an additional cognitive pattern. We validate robustness across multiple LLM backbones, architecture ablations, and prompt sensitivity analyses. This work establishes LLM-based simulation as a powerful new paradigm to complement traditional research in evolutionary biology and anthropology, opening new avenues for investigating the complexities of moral and social evolution.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Eric Hanchen Jiang, Levina Li, Frank Wan, Xiao Liang, Sophia Yin, Yuchen Wu University of Washington, Xinfeng Li Nanyang Technological University, Yizhou Sun University of California, Los Angeles and Amazon 等 11 位作者
The efficiency of multi-agent systems driven by large language models (LLMs) largely hinges on their communication topology. However, designing an optimal topology is a non-trivial challenge, as it requires balancing competing objectives such as task performance, communication cost, and robustness. Existing frameworks often rely on static or hand-crafted topologies, which inherently fail to adapt to diverse task requirements, leading to either excessive token consumption for simple problems or performance bottlenecks for complex ones. To address this challenge, we introduce a novel generative framework called Guided Topology Diffusion (GTD). Inspired by conditional discrete graph diffusion models, GTD formulates topology synthesis as an iterative construction process. At each step, the generation is steered by a lightweight proxy model that predicts multi-objective rewards (e.g., accuracy, utility, cost), enabling real-time, gradient-free optimization towards task-adaptive topologies. This iterative, guided synthesis process distinguishes GTD from single-step generative frameworks, enabling it to better navigate complex design trade-offs. We validated GTD across multiple benchmarks, and experiments show that this framework can generate highly task-adaptive, sparse, and efficient communication topologies, significantly outperforming existing methods in LLM agent collaboration. Our code is available at https://anonymous.4open.science/r/diffusion_agent-953C.
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cs.CL · cs.MA
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表