ICML 2026 论文列表

Large language models (LLMs) are on the rise for accelerating scientific discovery, most recently in advanced tasks such as generating valid scientific hypotheses. Yet in many discovery settings, the goal is not to identify a single best hypothesis since validation can be noisy and expensive, and scientists benefit from a set of high-quality alternative hypotheses that hedge against downstream uncertainty for the best solutions. Nevertheless, commonly used evolutionary search recipes tend to prioritize optimization over exploration in hypothesis generation, and the resulting selection pressure during the search process leads to diversity collapse. Motivated by these limitations, we formulate hypothesis search as a sampling problem, where the objective is to efficiently produce diverse, high-quality hypotheses under a fixed validation budget. Building on this perspective, we propose EvoDiverse, an evolutionary framework inspired by the classical parallel tempering algorithm that searches hypotheses at multiple temperature levels and enables principled information exchange across temperatures to improve exploration without disrupting convergence. Across domains including molecular discovery, equation discovery, and algorithm discovery, our approach consistently improves both hypothesis quality and diversity under the same validation budget, and produces candidates that remain robust under more expensive downstream computational validations.

Neural operators serve as fast, data-driven surrogates for scientific modeling but typically rely on a monolithic, single-pass inference procedure that struggles to resolve high-frequency details, a limitation known as spectral bias. We introduce the Iterative Refinement Neural Operator (IRNO), which augments pre-trained operators with a learned refinement module iteratively applied via fixed-point iteration. IRNO decomposes the prediction into a coarse initialization followed by successive residual corrections, paralleling classical numerical solvers. Under mild assumptions, we establish contraction of the induced operator, ensuring convergence to a unique fixed point. To explicitly target high-frequency errors, we propose a progressive spectral loss that adaptively increases penalty on high-frequency components over refinement steps during training. Across physical systems, IRNO consistently lowers error, with up to 56.05\% improvement on turbulent flow. On Active Matter, spectral analysis reveals that, relative to base operator, the normalized error ratios decrease to 27.72–36.10\% in low-, 5.07–6.68\% in mid-, and 1.48–2.04\% in high-frequencies, remaining stable beyond the trained iteration count.

Multi-compartment Hodgkin–Huxley (HH) models provide a principled framework for predicting neural dynamics and responses to electrical stimulation. However, fitting HH biophysical parameters typically requires intracellular recordings, which are invasive and low-throughput, limiting the ability to capture the geometry and cell-specific properties of many neurons in a given neural circuit. Multi-electrode arrays (MEAs) offer a scalable alternative—high-density extracellular measurements from full neural populations—but HH model complexity has so far precluded reliable biophysical inference from extracellular data alone. Here, we introduce a framework to rapidly infer HH parameters from designed features of extracellular MEA measurements by leveraging differentiable biophysical simulation and simulation-based inference, unlocking a wide range of downstream applications. In this work, we focus on a central goal of translational neuroengineering: predicting neural spiking responses to candidate neurostimulation patterns that would take hours to measure clinically. To validate our approach, we collected hundreds of hours of stimulation and recording data from isolated macaque retina with a 30 µm-pitch 512-electrode array. Our framework predicted previously unseen multi-electrode stimulation responses with 90.4\% accuracy using HH models fit from only a few minutes of recording, replacing hours of stimulus testing.

AI agents have seen widespread adoption in information retrieval for scientific research, giving rise to tools such as Deep Research. However, existing retrieval agents mainly rely on keyword- or embedding-based methods. While effective at capturing content-level similarities, they struggle to understand complex relational networks among scientific papers, such as identifying corroborating or conflicting studies and tracing technological lineages. This fundamental limitation often results in fragmented knowledge structures, misinterpreted research sentiment, and ineffective modeling of collective scientific progress. To address this limitation, we introduce **SciNet**, the first **Sci**entific **Net**work relation-aware dataset for information retrieval agents. Built on a meta-database of 269 million papers across 7 disciplines and containing 8,940 carefully designed tasks, SciNet systematically captures three levels of relational understanding: ego-centric retrieval of papers with novel knowledge structures, pairwise identification of scholarly relationships, and path-wise reconstruction of scientific evolution. Extensive evaluation of three categories of retrieval agents shows that their accuracy on relation-aware tasks often falls below 20%, highlighting a fundamental shortcoming of current retrieval paradigms. Importantly, in a downstream literature review application, agents empowered with SciNet achieve a 25.3% improvement in review quality, highlighting the critical value of relation-aware retrieval for deepening scientific insights. We publicly release SciNet at https://github.com/tsinghua-fib-lab/SciNet to support future research.