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Feature Likelihood Divergence: Evaluating the Generalization of Generative Models Using Samples

Neural Information Processing Systems

However, current methods for evaluating such models remain incomplete: standard likelihood-based metrics do not always apply and rarely correlate with perceptual fidelity, while sample-based metrics, such as FID, are insensitive to overfitting, i.e., inability to generalize beyond the training set.


on ResNet-50 and by 7.3% on MobileNetV2

Neural Information Processing Systems

Our gains are indeed large. EvoNorm-S0 is the state-of-the-art in the small batch size regime (Table 4), outperforming BN-ReLU by 7.8% We achieve clear gains over other influential works such as GroupNorm (GN). We'd also like to emphasize that EvoNorms beat BN-ReLU on 12 (out of 14) different classification models/training These are significant considering the predominance of BN-ReLU in ML models. R3: "the overall search algorithm lacks some novelty." "yet another AutoML paper" (with the expectation that some fancy search algorithms must be proposed), but rather under R2, R4: Can EvoNorms generalize to deeper variants (e.g., ResNet-101) and architecture families not included MnasNet, EfficientNet-B5, Mask R-CNN + FPN/SpineNet and BigGAN-none of them was used during search.


The Harvard USPTO Patent Dataset: A Large-Scale, Well-Structured, and Multi-Purpose Corpus of Patent Applications

Neural Information Processing Systems

Innovation is a major driver of economic and social development, and information about many kinds of innovation is embedded in semi-structured data from patents and patent applications. Though the impact and novelty of innovations expressed in patent data are difficult to measure through traditional means, machine learning offers a promising set of techniques for evaluating novelty, summarizing contributions, and embedding semantics. In this paper, we introduce the Harvard USPTO Patent Dataset (HUPD), a large-scale, well-structured, and multi-purpose corpus of English-language patent applications filed to the United States Patent and Trademark Office (USPTO) between 2004 and 2018. With more than 4.5 million patent documents, HUPD is two to three times larger than comparable corpora. Unlike other NLP patent datasets, HUPD contains the inventor-submitted versions of patent applications, not the final versions of granted patents, allowing us to study patentability at the time of filing using NLP methods for the first time.


LECO: Learnable Episodic Count for Task-Specific Intrinsic Reward

Neural Information Processing Systems

Episodic count has been widely used to design a simple yet effective intrinsic motivation for reinforcement learning with a sparse reward. However, the use of episodic count in a high-dimensional state space as well as over a long episode time requires a thorough state compression and fast hashing, which hinders rigorous exploitation of it in such hard and complex exploration environments. Moreover, the interference from task-irrelevant observations in the episodic count may cause its intrinsic motivation to overlook task-related important changes of states, and the novelty in an episodic manner can lead to repeatedly revisit the familiar states across episodes. In order to resolve these issues, in this paper, we propose a learnable hash-based episodic count, which we name LECO, that efficiently performs as a task-specific intrinsic reward in hard exploration problems. In particular, the proposed intrinsic reward consists of the episodic novelty and the task-specific modulation where the former employs a vector quantized variational autoencoder to automatically obtain the discrete state codes for fast counting while the latter regulates the episodic novelty by learning a modulator to optimize the task-specific extrinsic reward. The proposed LECO specifically enables the automatic transition from exploration to exploitation during reinforcement learning. We experimentally show that in contrast to the previous exploration methods LECO successfully solves hard exploration problems and also scales to large state spaces through the most difficult tasks in MiniGrid and DMLab environments.


Sequence-Augmented SE(3)-Flow Matching For Conditional Protein Generation

Neural Information Processing Systems

Proteins are essential for almost all biological processes and derive their diverse functions from complex $3 \rm D$ structures, which are in turn determined by their amino acid sequences. In this paper, we exploit the rich biological inductive bias of amino acid sequences and introduce FoldFlow++, a novel sequence-conditioned $\text{SE}(3)$-equivariant flow matching model for protein structure generation. FoldFlow++ presents substantial new architectural features over the previous FoldFlow family of models including a protein large language model to encode sequence, a new multi-modal fusion trunk that combines structure and sequence representations, and a geometric transformer based decoder. To increase diversity and novelty of generated samples -- crucial for de-novo drug design -- wetrain FoldFlow++ at scale on a new dataset that is an order of magnitude larger than PDB datasets of prior works, containing both known proteins in PDB and high-quality synthetic structures achieved through filtering. We further demonstrate the ability to align FoldFlow++ to arbitrary rewards, e.g.


Extending NGU to Multi-Agent RL: A Preliminary Study

Hernandez, Juan, Fernández, Diego, Cifuentes, Manuel, Parra, Denis, Icarte, Rodrigo Toro

arXiv.org Artificial Intelligence

The Never Give Up (NGU) algorithm has proven effective in reinforcement learning tasks with sparse rewards by combining episodic novelty and intrinsic motivation. In this work, we extend NGU to multi-agent environments and evaluate its performance in the simple_tag environment from the PettingZoo suite. Compared to a multi-agent DQN baseline, NGU achieves moderately higher returns and more stable learning dynamics. We investigate three design choices: (1) shared replay buffer versus individual replay buffers, (2) sharing episodic novelty among agents using different k thresholds, and (3) using heterogeneous values of the beta parameter. Our results show that NGU with a shared replay buffer yields the best performance and stability, highlighting that the gains come from combining NGU intrinsic exploration with experience sharing. Novelty sharing performs comparably when k = 1 but degrades learning for larger values. Finally, heterogeneous beta values do not improve over a small common value. These findings suggest that NGU can be effectively applied in multi-agent settings when experiences are shared and intrinsic exploration signals are carefully tuned.


BioDisco: Multi-agent hypothesis generation with dual-mode evidence, iterative feedback and temporal evaluation

Ke, Yujing, George, Kevin, Pandya, Kathan, Blumenthal, David, Sprang, Maximilian, Großmann, Gerrit, Vollmer, Sebastian, Selby, David Antony

arXiv.org Artificial Intelligence

Identifying novel hypotheses is essential to scientific research, yet this process risks being overwhelmed by the sheer volume and complexity of available information. Existing automated methods often struggle to generate novel and evidence-grounded hypotheses, lack robust iterative refinement and rarely undergo rigorous temporal evaluation for future discovery potential. To address this, we propose BioDisco, a multi-agent framework that draws upon language model-based reasoning and a dual-mode evidence system (biomedical knowledge graphs and automated literature retrieval) for grounded novelty, integrates an internal scoring and feedback loop for iterative refinement, and validates performance through pioneering temporal and human evaluations and a Bradley-Terry paired comparison model to provide statistically-grounded assessment. Our evaluations demonstrate superior novelty and significance over ablated configurations and generalist biomedical agents. Designed for flexibility and modularity, BioDisco allows seamless integration of custom language models or knowledge graphs, and can be run with just a few lines of code.


MIR: Efficient Exploration in Episodic Multi-Agent Reinforcement Learning via Mutual Intrinsic Reward

Chen, Kesheng, Luo, Wenjian, Zhang, Bang, Yin, Zeping, Ye, Zipeng

arXiv.org Artificial Intelligence

Episodic rewards present a significant challenge in reinforcement learning. While intrinsic reward methods have demonstrated effectiveness in single -agent reinforcement learning scenarios, their application to multi -agent reinforcement learning (MARL) remains problematic. The primary difficulties stem from two factors: (1) the exponential sparsity of joint action trajectories that lead to rewards as the exploration space expands, and (2) existing methods often fail to account for joint actions that can influence team states. To address these challenges, this paper introduces Mutual Intrinsic Reward (MIR), a simple yet effective enhancement strategy for MARL with extremely sparse rewards like episodic rewards. MIR incentivizes individual agents to explore actions that affect their teammates, and when combined with original strategies, effectively stimulates team exploration and improves algorithm performance. For comprehensive experimental validation, we extend the representative single-agent MiniGrid environment to create MiniGrid -MA, a series of MARL environments with sparse rewards. Our evaluation compares the proposed method against state-of -the -art approaches in the MiniGrid-MA setting, with experimental results demonstrating superior performance.


ToC: Tree-of-Claims Search with Multi-Agent Language Models

Yu, Shuyang, Liang, Jianan, Hu, Hui

arXiv.org Artificial Intelligence

Optimizing patent claims is a critical yet challenging task, demanding careful balance between maximizing novelty and preserving legal scope. Manual claim drafting is labor-intensive, costly, and inherently inconsistent, while conventional Large Language Models (LLMs) often lack the structured, iterative reasoning essential for precise claim refinement. To address these challenges, we introduce Tree of Claims (ToC), an innovative framework that redefines claim editing as a guided search problem. ToC synergistically integrates Monte Carlo Tree Search (MCTS) with a collaborative multi-agent system, comprising an LLM-based EditorAgent that proposes contextually grounded edits, and an ExaminerAgent that mimics patent examiner critiques through structured, chain-of-thought analyses of novelty and prior art disclosure. Driven by a carefully designed multi-objective reward function, ToC jointly optimizes novelty, scope retention, and semantic coherence. Experimental evaluation on a benchmark of 1145 claims demonstrates that ToC significantly outperforms standard LLMs in zero-shot and few-shot scenarios, achieving an average composite score improvement of 8\%, and up to 9\% in certain cases. Extensive experiments, including detailed ablation studies, validate ToC's efficacy in generating superior, legally robust claim revisions. Overall, ToC establishes a transparent, controllable, and interpretable methodology that effectively bridges advanced LLM reasoning capabilities with strategic MCTS planning for structured patent claim optimization.The source code is available at https://github.com/ysy2003/ToC.