Yi Jiang, Letian Chen, Runhan Shi, Lea Bae, Zheng Ling, Dong Ha Kim, Tong Zhu, Yang Yang
Electronic circular dichroism (ECD) is a key experimental probe for assigning the absolute configuration of chiral molecules, but interpreting measured spectra often requires costly time-dependent density functional theory (TDDFT) calculations. The few existing machine learning methods for ECD prediction are faster, but their accuracy still falls well short of that required for experimental applications. Here we introduce PhysECD, a parity-aware E(3)-equivariant framework that builds the spectrum from its underlying quantum-chemical quantities, ensuring correct chiroptical symmetry by construction. To improve generalization and support experimental applications, we construct SCECD, a conformer-resolved dataset of 578,104 computed spectra spanning diverse natural products with one to five stereocentres. PhysECD predicts ECD spectra from conformer geometries in milliseconds, achieving state-of-the-art accuracy on the CMCDS benchmark and SCECD. Validation against 77 experimental spectra further demonstrates that PhysECD can serve as a fast alternative to TDDFT for assigning the absolute configuration of complex chiral molecules.
Long context inference scenarios have become increasingly important for large language models, yet they introduce significant computational latency. While prior research has optimized long-sequence inference through operators, model architectures, and system frameworks, tokenization remains an overlooked bottleneck. Existing parallel tokenization methods accelerate processing through text segmentation and multi-process tokenization, but they suffer from inconsistent results due to boundary artifacts that occur after merging. To address this, we propose LoPT, a novel Lossless Parallel Tokenization framework that ensures output identical to standard sequential tokenization. Our approach employs character-position-based matching and dynamic chunk length adjustment to align and merge tokenized segments accurately. Extensive experiments across diverse long-text datasets demonstrate that LoPT achieves significant speedup while guaranteeing lossless tokenization. We also provide theoretical proof of consistency and comprehensive analytical studies to validate the robustness of our method.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表