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Equivariant Spherical Transformer for Efficient Molecular Modeling

arXiv.org Artificial Intelligence

Equivariant Graph Neural Networks (GNNs) have significantly advanced the modeling of 3D molecular structure by leveraging group representations. However, their message passing, heavily relying on Clebsch-Gordan tensor product convolutions, suffers from restricted expressiveness due to the limited non-linearity and low degree of group representations. To overcome this, we introduce the Equivariant Spherical Transformer (EST), a novel plug-and-play framework that applies a Transformer-like architecture to the Fourier spatial domain of group representations. EST achieves higher expressiveness than conventional models while preserving the crucial equivariant inductive bias through a uniform sampling strategy of spherical Fourier transforms. As demonstrated by our experiments on challenging benchmarks like OC20 and QM9, EST-based models achieve state-of-the-art performance. For the complex molecular systems within OC20, small models empowered by EST can outperform some larger models and those using additional data. In addition to demonstrating such strong expressiveness,we provide both theoretical and experimental validation of EST's equivariance as well, paving the way for new research in this area.


Runtime Adaptive Pruning for LLM Inference

arXiv.org Artificial Intelligence

Large language models (LLMs) excel at language understanding and generation, but their enormous computational and memory requirements hinder deployment. Compression offers a potential solution to mitigate these constraints. However, most existing methods rely on fixed heuristics and thus fail to adapt to runtime memory variations or heterogeneous KV-cache demands arising from diverse user requests. To address these limitations, we propose RAP, an elastic pruning framework driven by reinforcement learning (RL) that dynamically adjusts compression strategies in a runtime-aware manner. Specifically, RAP dynamically tracks the evolving ratio between model parameters and KV-cache across practical execution. Recognizing that FFNs house most parameters, whereas parameter -light attention layers dominate KV-cache formation, the RL agent retains only those components that maximize utility within the current memory budget, conditioned on instantaneous workload and device state. Extensive experiments results demonstrate that RAP outperforms state-of-the-art baselines, marking the first time to jointly consider model weights and KV-cache on the fly.


Cache-Efficient Posterior Sampling for Reinforcement Learning with LLM-Derived Priors Across Discrete and Continuous Domains

arXiv.org Artificial Intelligence

Integrating large language models (LLMs) as priors in reinforcement learning (RL) offers significant advantages but comes with substantial computational costs. We present a principled cache-efficient framework for posterior sampling with LLM-derived priors that dramatically reduces these costs while maintaining high performance. At the core of our approach is an adaptive caching mechanism, where cache parameters are meta-optimized using surrogate gradients derived from policy performance. This design enables efficient inference across both discrete text environments (e.g., TextWorld, ALFWorld) and continuous control domains (e.g., MuJoCo), achieving a 3.8--4.7$\times$ reduction in LLM queries and 4.0--12.0$\times$ lower median latencies (85--93\,ms on a consumer GPU) while retaining 96--98\% of uncached performance. Our theoretical analysis provides KL divergence bounds on approximation quality, validated empirically. The framework extends to offline RL, where our CQL-Prior variant improves performance by 14--29\% and reduces training time by 38--40\%. Extensive evaluations across a diverse suite of eight tasks demonstrate the generalizability and practical viability of LLM-guided RL in resource-constrained settings.