Hao Wan

Konstantina Christakopoulou, Can Xu, Sai Zhang et al.

How might we design Reinforcement Learning (RL)-based recommenders that encourage aligning user trajectories with the underlying user satisfaction? Three research questions are key: (1) measuring user satisfaction, (2) combatting sparsity of satisfaction signals, and (3) adapting the training of the recommender agent to maximize satisfaction. For measurement, it has been found that surveys explicitly asking users to rate their experience with consumed items can provide valuable orthogonal information to the engagement/interaction data, acting as a proxy to the underlying user satisfaction. For sparsity, i.e, only being able to observe how satisfied users are with a tiny fraction of user-item interactions, imputation models can be useful in predicting satisfaction level for all items users have consumed. For learning satisfying recommender policies, we postulate that reward shaping in RL recommender agents is powerful for driving satisfying user experiences. Putting everything together, we propose to jointly learn a policy network and a satisfaction imputation network: The role of the imputation network is to learn which actions are satisfying to the user; while the policy network, built on top of REINFORCE, decides which items to recommend, with the reward utilizing the imputed satisfaction. We use both offline analysis and live experiments in an industrial large-scale recommendation platform to demonstrate the promise of our approach for satisfying user experiences.

Dongyang Liu, Zhaowen Zheng, Yu Sun et al.

Real-time chunking (RTC) lets chunked action policies operate under inference delay by conditioning a newly generated action chunk on actions already committed by the previous chunk. Training-time RTC simulates this delay during learning and avoids expensive guidance at deployment, but its binary prefix mask treats all non-prefix tokens as fully unconstrained. This under-models asynchronous execution: early overlap actions are fixed, while later overlap actions remain editable but should still stay close to the previous plan. We propose Soft RTC, a training-time RTC generalization based on action-prior denoising. Soft RTC constructs corrupted overlap tokens from partially denoised states instead of pure noise and injects the aligned previous chunk as the same prior during inference through a lightweight token-wise blending rule. On the 12 released large Kinetix levels, a short soft window nearly matches hard training-time RTC in overall solve rate (0.809 vs. 0.815), while a medium window reduces high-delay action delta and jerk by 9.1% and 9.6% relative to hard RTC. Both variants keep near-naive runtime, unlike inference-time RTC baselines. A small preliminary real-robot sorting study provides additional evidence that training-time RTC can improve completion and that Soft RTC gives the lowest commanded-action finite-difference metrics among the tested policies.

Yuchen Yuan, Junhuan Yang, Hao Wan et al.

Scientific machine learning (SciML) is increasingly applied to in-field processing, controlling, and monitoring; however, wide-area sensing, real-time demands, and strict energy and reliability constraints make centralized SciML implementation impractical. Most SciML models assume raw data aggregation at a central node, incurring prohibitively high communication latency and energy costs; yet, distributing models developed for general-purpose ML often breaks essential physical principles, resulting in degraded performance. To address these challenges, we introduce EPIC, a hardware- and physics-co-guided distributed SciML framework, using full-waveform inversion (FWI) as a representative task. EPIC performs lightweight local encoding on end devices and physics-aware decoding at a central node. By transmitting compact latent features rather than high-volume raw data and by using cross-attention to capture inter-receiver wavefield coupling, EPIC significantly reduces communication cost while preserving physical fidelity. Evaluated on a distributed testbed with five end devices and one central node, and across 10 datasets from OpenFWI, EPIC reduces latency by 8.9$\times$ and communication energy by 33.8$\times$, while even improving reconstruction fidelity on 8 out of 10 datasets.

Hao Li, Hao Wan, Yuzhou Chen et al.

Dynamic graphs evolve continuously, presenting challenges for traditional graph learning due to their changing structures and temporal dependencies. Recent advancements have shown potential in addressing these challenges by developing suitable meta-learning-based dynamic graph neural network models. However, most meta-learning approaches for dynamic graphs rely on fixed weight update parameters, neglecting the essential intrinsic complex high-order topological information of dynamically evolving graphs. We have designed Dowker Zigzag Persistence (DZP), an efficient and stable dynamic graph persistent homology representation method based on Dowker complex and zigzag persistence, to capture the high-order features of dynamic graphs. Armed with the DZP ideas, we propose TMetaNet, a new meta-learning parameter update model based on dynamic topological features. By utilizing the distances between high-order topological features, TMetaNet enables more effective adaptation across snapshots. Experiments on real-world datasets demonstrate TMetaNet's state-of-the-art performance and resilience to graph noise, illustrating its high potential for meta-learning and dynamic graph analysis. Our code is available at https://github.com/Lihaogx/TMetaNet.

Rafael Espinosa Castañeda, Ashley Dale, Hongchen Wang et al.

Materials science data collection can be expensive, making the reuse and long-term utility of datasets critical important for future discovery campaigns. In practice, researchers prioritize a subset of properties due to research interests. However, ignoring a subset of outcomes in data collection campaigns potentially generate datasets poorly suited for future learning tasks. Here, we present a framework for dataset construction that maximizes informativeness for target properties of interest while preserving performance on untargeted ones. Our approach uses diversity-aware selection to ensure broad coverage of the materials space. In noisy experimental dataset construction, we find that without our diversity-aware framework, prediction performance on untargeted properties can degrade by up to 40% relative to random sampling, whereas applying our framework yields improvements of up to 10% . For targeted properties, performance can degrade with respect to random sampling by up to 12.5% without diversity, while our framework achieves gains of up to 25%. Incorporating diversity into dataset construction not only preserves informativeness for the targeted properties, but also improves materials coverage for potential future objectives. As a result, the constructed datasets remain broadly informative across considered and unconsidered outcomes, ensuring unbiased quality entries and mitigating cold-start limitations in subsequent modeling and discovery campaigns.

Aritra Roy, Kevin Shen, Andrew MacBride et al.

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.

Shu Zhou, Xin Wang, Zhengda Zhou et al.

In order to solve the problem of insufficient generation quality caused by traditional patent text abstract generation models only originating from patent specifications, the problem of new terminology OOV caused by rapid patent updates, and the problem of information redundancy caused by insufficient consideration of the high professionalism, accuracy, and uniqueness of patent texts, we proposes a patent text abstract generation model (MSEA) based on a master-slave encoder architecture; Firstly, the MSEA model designs a master-slave encoder, which combines the instructions in the patent text with the claims as input, and fully explores the characteristics and details between the two through the master-slave encoder; Then, the model enhances the consideration of new technical terms in the input sequence based on the pointer network, and further enhances the correlation with the input text by re weighing the "remembered" and "for-gotten" parts of the input sequence from the encoder; Finally, an enhanced repetition suppression mechanism for patent text was introduced to ensure accurate and non redundant abstracts generated. On a publicly available patent text dataset, compared to the state-of-the-art model, Improved Multi-Head Attention Mechanism (IMHAM), the MSEA model achieves an improvement of 0.006, 0.005, and 0.005 in Rouge-1, Rouge-2, and Rouge-L scores, respectively. MSEA leverages the characteristics of patent texts to effectively enhance the quality of patent text generation, demonstrating its advancement and effectiveness in the experiments.

Ashley S. Dale, Kangming Li, Brian DeCost et al.

Efficiently and meaningfully estimating prediction uncertainty is important for exploration in active learning campaigns in materials discovery, where samples with high uncertainty are interpreted as containing information missing from the model. In this work, the effect of different uncertainty estimation and calibration methods are evaluated for active learning when using ensembles of ALIGNN, eXtreme Gradient Boost, Random Forest, and Neural Network model architectures. We compare uncertainty estimates from ALIGNN deep ensembles to loss landscape uncertainty estimates obtained for solubility, bandgap, and formation energy prediction tasks. We then evaluate how the quality of the uncertainty estimate impacts an active learning campaign that seeks model generalization to out-of-distribution data. Uncertainty calibration methods were found to variably generalize from in-domain data to out-of-domain data. Furthermore, calibrated uncertainties were generally unsuccessful in reducing the amount of data required by a model to improve during an active learning campaign on out-of-distribution data when compared to random sampling and uncalibrated uncertainties. The impact of poor-quality uncertainty persists for random forest and eXtreme Gradient Boosting models trained on the same data for the same tasks, indicating that this is at least partially intrinsic to the data and not due to model capacity alone. Analysis of the target, in-distribution uncertainty, out-of-distribution uncertainty, and training residual distributions suggest that future work focus on understanding empirical uncertainties in the feature input space for cases where ensemble prediction variances do not accurately capture the missing information required for the model to generalize.