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17,191 papers

#machine learning Preprint Open access Oct 2026

MolHop: Scaffold-Hopping Molecular Design with Agentic Reinforcement Learning

Molecular design is often formulated as an optimization problem over existing molecular spaces. However, molecular optimization and the discovery of structurally distinct replacement molecules represent two fundamentally different search problems. LLM-based molecular design agents typically perform the former, conducti...

Yanyi Su, Chenyan Wang, Yulei Gong et al. · 0 citations
#machine learning Preprint Oct 2026

Beyond DFT electronic band structures via dual-space orbital learning

Accurate electronic band structures are essential for predicting material properties, but high-fidelity calculations are computationally demanding. We introduce O-kRystal, a dual-space orbital-learning framework that uses a lower-cost Perdew-Burke-Ernzerhof (PBE) calculation as both an energy baseline and a source of s...

Min-Sang Kang, Beom Seok Kang, Nikolai Argatoff et al. · 0 citations
#machine learning Preprint Oct 2026

CARD: Closing the Teacher-Student Loop for Adversarial Robustness Distillation

Adversarial robustness distillation typically treats a robust teacher as a fixed knowledge source and transfers robustness to a compact student in a one-way manner. This paradigm terminates teacher-student interaction once the student is distilled, thereby discarding potentially useful feedback from the distilled stude...

Zhi Li, Hao Liu, Hong-Chen Yang et al. · 0 citations
#machine learning Preprint Oct 2026

When Non-Adversarial Noise Hurts Learning: Benchmarking Skill Self-Evolution in Agents

RSE-Bench is introduced, to the authors' knowledge the first benchmark for evaluating skill self-evolution under ordinary, non-adversarial noise, and a method-agnostic framework supporting consistent noise injection and process diagnostics of actual exposure and skill updates is introduced.

Tao Yu, Zhong-Tian Luo, Yu-Chen Long et al. · 0 citations
#artificial intelligence Preprint Open access Oct 2026

Universal Sample-Based Embeddings of Higher-Order Objects

Neural networks operate naturally on finite-dimensional vectors, yet many problems require reasoning about higher-order objects such as distributions, functions, and graphs. Such objects capture relationships within a ground set and rarely admit an explicit compact representation. Moreover, we typically want a compact...

Radovan Halu\v{s}ka, Christopher Solinas, Nathan R. Sturtevant et al. · 0 citations
#machine learning Preprint Oct 2026

On the Limits of Representation-Based Test-Time Adaptation for Multimodal LLMs

Vision-language models suffer significant accuracy drops under common corruptions. While test-time adaptation (TTA) successfully mitigates these shifts in CLIP-like contrastive models, its application to generative multimodal large language models (MLLMs) remains underexplored and uniquely challenging due to their sequ...

Mikolaj Piórczynski, Wojciech Masarczyk, Damian Sójka et al. · 0 citations
#machine learning Preprint Open access Oct 2026

Occupancy Modeling via Drifting: One-Step Generation Enables Direct Policy Extraction

The growing interest in behavior foundation models, combined with recent advancements in generative modeling, has led to an appealing recipe for reinforcement learning from unlabeled data: pre-train a generative model to model occupancies, i.e., discounted state visitations, on reward-free trajectories, such that a pol...

Robin Uhrich, Marco Bagatella, N\'uria Armengol Urp\'i et al. · 0 citations
#artificial intelligence Preprint Oct 2026

Neural Wasserstein Splines: Representation-Invariant Second-Order Priors for Trajectory Inference

Population dynamics are often observed only as unpaired snapshots, which leave the evolution between measurements underdetermined. Second-order regularization can constrain it, but a penalty on the accelerations of sampled particles is a prior on joint particle paths, and different particle representations of the same...

Amartya Banerjee, Harlin Lee, Caroline Moosmuller · 0 citations
#machine learning Preprint Oct 2026

SPARS: A Stability-Plasticity-Aware Region Selection Framework for Continual Learning

Continual learning aims to acquire new knowledge while retaining previously learned knowledge. However, updating shared parameters when learning new tasks often overwrites existing knowledge, causing catastrophic forgetting. Memory replay methods mitigate catastrophic forgetting but rely on previous samples, raising pr...

Teif Aldaajani, Huda Hakami, Maha A. Thafar · 0 citations
#machine learning Preprint Open access Oct 2026

Energy Consumption Analysis of Discrete Diffusion and Autoregressive Language Models

As Large Language Models (LLMs) continue to scale, their energy consumption during inference has become a critical concern. While Autoregressive (AR) models are the industry standard, Diffusion Language Models (DLLMs) have emerged as a promising alternative capable of parallel token generation. In this paper, we perfor...

Boris Ruf, Marcin Detyniecki · 0 citations
#artificial intelligence Preprint Open access Oct 2026

Memory-Efficient Subspace Optimization with Residual Correction: From Momentum SGD to Muon

Memory-efficient subspace optimization has emerged as a practical approach to reducing the memory cost of LLM training while preserving optimization performance. Previous algorithms typically rely on the leading singular subspace of stochastic gradients, yet the gradient noise may dominate the subspace in later trainin...

Sifan Yang, Hongyi Tao, Dingzhi Yu et al. · 0 citations
#machine learning Preprint Open access Oct 2026

Rent-Seeking Language Models: Reward Models Set the Prices, Frequent Audits Curb the Rent

Reward model overoptimization in RLHF is usually described as reward hacking. We recast it as rent-seeking: the policy, a firm, earns reward from a regulator, the proxy reward model, that true quality does not back. The lens turns overoptimization into measurable quantities, namely rent, a capture index and deadweight...

Zixiao Wang, Xingbo Du, Duzhen Zhang et al. · 0 citations

From tech blogs

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Microsoft Research Blog Nov 3, 2026

Learn the rules: The hacker mindset

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.

Google DeepMind Blog Nov 3, 2026

Agentic cheminformatics with Google Antigravity

Learn how Google Antigravity and our Cheminformatics Skills accelerate drug discovery workflows, search compounds, and propose novel rigidified macrocycles.

MIT News · Artificial Intelligence Oct 28, 2026

Making machines that can listen

Professor Paris Smaragdis develops computers with superhuman hearing for applications like speech recognition, music understanding, and environmental monitoring.

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