Black-box optimization (BBO) arises in many scientific and engineering problems where objective evaluations are expensive and limited. Recent large language model (LLM) agents offer a new way to approach BBO by combining task semantics, computation, optimization tools, and feedback-driven decision making, showing great...
Ming Chen, Rong-Xi Tan, Ke Xue et al.· 0 citations
Generating large attributed graphs requires reproducing the topology, generating attributes jointly with the structure, and remaining scalable. Many real-world graphs exist as a single large graph, so a generative model has to generalize from the one graph it is fit on, without independent samples. We present Schema, w...
Ahmet Tüzen, Helge Langseth, K. Nørvåg· 0 citations
A novel, automated feature extraction methodology that integrates graph conversion and Weisfeiler-Lehman graph kernels to generate robust structural representations of problem instances and demonstrates that cut-based features outperform SVMs with SVMs, while results with RFs and MLPs are closer.
Off-policy actor--critic methods control overestimation bias by taking the minimum of two critics. This uses the same aggregation rule everywhere, regardless of how the critics disagree. We propose \textbf{GeZo-SAC}, which uses auxiliary geometric representations to adapt critic pessimism to the state and action. Along...
Panagiotis Roditis, Panagiotis P. Filntisis, Petros Maragos· 0 citations
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Graph neural networks (GNNs) predict molecular properties from chemical graph data, but predictive accuracy does not explain how graph information supports an individual decision. A compact prediction-preserving rationale does not necessarily reveal which changes reverse the decision or which modifications the model to...
Large language models (LLMs) are increasingly deployed in sociotechnical systems where social attribution, the reasoning process attributing external events to the causes and reasons of agents' social behaviors, plays a critical role. These processes involve judgments of social cause, responsibility, and blame/credit t...
Zhaoxin Yu, Qingchao Kong, Dajun Zeng et al.· 0 citations
Understanding how deep neural networks process information remains a central challenge. Existing interpretability methods often compromise structural fidelity, rely on prespecified corpora, or explain models post-hoc. We propose Polytopal Neural Networks (PNNs), a framework that extracts distinct layer-wise aspects by...
A. E. J. Wedenborg, A. V. Nørskov, Teresa Dorszewski et al.· 0 citations
Test-time training (TTT) adapts an LLM's parameters using signals derived from test inputs, and can make striking improvements in pre-specified settings such as IMO competitions or designated open problems. By turning deployment experience into parameter updates, TTT provides a direct mechanism for model-level self-imp...
Conformal prediction offers a distribution-free coverage guarantee, making it especially attractive for clinical applications. Standard conformal prediction, however, provides such guarantees only at the population level, and its prediction sets can exhibit coverage disparities across clinically important subgroups. A...
Mei-Hui Zhong, Wen-Xin Tai, Ting Zhong et al.· 0 citations
Reinforcement learning (RL) methods such as GRPO substantially improve large language model reasoning but often suffer from policy entropy collapse: the loss of sampling diversity weakens exploration and limits further improvement. Existing methods address this issue either through algorithm-level interventions, such a...
Hexuan Deng, Zi-Hao Yan, Xue-Bo Liu et al.· 1 citation
U-Net inference for brain-tumor segmentation requires billions of multiply-accumulate operations, motivating hardware that can reduce computation dynamically rather than relying only on fixed precision or static model compression. Most-significant-digit-first (MSDF) arithmetic exposes the leading digits of a result dur...
Yousef Sadegheih, Dorit Merhof, Muhammad Usman· 0 citations
Bayesian physics-informed neural networks (B-PINNs) are a popular framework for parameter and state inference from sparse or noisy observations. They are commonly formulated via a collider structure, in which physical and trajectory parameters are assumed to be a priori independent and become coupled through virtual li...
A machine-learning approach called CheMeleon provides a practical way to develop new drugs or other molecules with much less detailed, expensive experimentation.
Research Manager Mike Walker reflects on a career spanning hacker culture, cybersecurity, and AI, sharing lessons about trust, teamwork, leadership, and why solving difficult problems requires curiosity, judgment, agility—and an understanding of the rules. The post Learn the rules: The hacker mindset appeared first on Microsoft Research.
Learn how Google Antigravity and our Cheminformatics Skills accelerate drug discovery workflows, search compounds, and propose novel rigidified macrocycles.
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