Christopher Jermaine

Lunyiu Nie, Yilin Xia, Yiren Liu et al.

Classical query optimization searches over algebraically equivalent plans that differ only in cost. This assumption breaks once LLM-backed operators enter the picture: their placement, ordering, and granularity jointly determine both dollar cost and answer quality, and the right choice among the alternatives is often revealed only at runtime. We formalize this setting as agentic query execution, a query execution paradigm in which agent-based planning is interleaved with execution, and agent workflow optimization becomes the analogue of classical query optimization. We then present EnumGRPO, a self-improving optimizer for this setting. During a learning stage, EnumGRPO enumerates query plans over decisions such as execution paradigm, operator type, operator placement, selectivity scope, and projection width, then distills quality-cost feedback into reusable planning heuristics via in-context reinforcement learning. Across four databases in SWAN, EnumGRPO achieves 35.4% execution accuracy at $0.011 per query in LLM-operator cost, a ~317x cost reduction over the hybrid query baseline with an 18% relative improvement in answer accuracy.

Evan Dramko, Yizhi Zhu, Aleksandar Krivokapic et al.

Vital to the creation of advanced materials is performing structural relaxations. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic potentials (MLIPs). Traditional approaches to training MLIPs for structural relaxations involves training models to faithfully reproduce first-principles computed forces. We propose a fine-tuning method to be used on a pretrained MLIP in which we create a fully-differentiable end-to-end simulation loop that optimizes the predicted final structures directly. Trajectories are unrolled and gradients are tracked through the entire relaxation. We show that this method achieves substantial performance gains when applied to pretrained models, leading to a nearly $50\%$ reduction in test error across the sample datasets. Interestingly, we show the process is robust to substantial variation in the relaxation setup, achieving negligibly different results across varied hyperparameter and procedural modifications. Experimental results indicate this is due to a ``preference'' of BPTT to modify the MLIP rather than the other trainable parameters. Of particular interest to practitioners is that this approach lowers the data requirements for producing an effective domain-specific MLIP, addressing a common bottleneck in practical deployment.

Lunyiu Nie, Zhimin Ding, Erdong Hu et al.

Large Language Models (LLMs) have a natural role in answering complex queries about data streams, but the high computational cost of LLM inference makes them infeasible in many such tasks. We propose online cascade learning, the first approach to address this challenge. The objective here is to learn a "cascade" of models, starting with lower-capacity models (such as logistic regression) and ending with a powerful LLM, along with a deferral policy that determines the model to be used on a given input. We formulate the task of learning cascades online as an imitation-learning problem, where smaller models are updated over time imitating the collected LLM demonstrations, and give a no-regret algorithm for the problem. Experimental results across four benchmarks show that our method parallels LLMs in accuracy while cutting down inference costs by as much as 90% with strong robustness against input distribution shifts, underscoring its efficacy and adaptability in stream processing.

Abhinav Jain, Xinyu Yao, Thomas Reps et al.

Adapting Foundation Models to new domains with limited training data is challenging and computationally expensive. While prior work has demonstrated the effectiveness of using domain-specific exemplars as in-context demonstrations, we investigate whether representing exemplars purely as text is the most efficient, effective, and stable approach. We explore an alternative: representing exemplars as soft prompts with an exemplar order invariant model architecture. To this end, we introduce Multi-Head Attention Retrieval-Augmented Generation (MHA-RAG), a framework with the number of attention heads serving as a simple hyperparameter to control soft prompt-generation across different tasks. Across multiple question-answering benchmarks and model scales, MHA-RAG achieves a 20-point performance gain over standard RAG, while cutting inference costs by a factor of 10X GFLOPs-delivering both higher accuracy and greater efficiency, invariant to exemplar order.

Evan Dramko, Yihuang Xiong, Yizhi Zhu et al.

Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods are computationally expensive, making machine-learning force fields (MLFFs) an attractive alternative for accelerating structural relaxations. Most existing MLFFs are based on graph neural networks (GNNs), which can suffer from oversmoothing and poor representation of long-range interactions. Both of these issues are especially of concern when modeling point defects. To address these challenges, we introduce the Accelerated Deep Atomic Potential Transformer (ADAPT), an MLFF that replaces graph representations with a direct coordinates-in-space formulation and explicitly considers all pairwise atomic interactions. Atoms are treated as tokens, with a Transformer encoder modeling their interactions. Applied to a dataset of silicon point defects, ADAPT achieves a roughly 33 percent reduction in both force and energy prediction errors relative to a state-of-the-art GNN-based model, while requiring only a fraction of the computational cost.