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新论文 · v1arXiv:2611.15413

MORA: Correcting Time Series Forecasts with Coarse Future Signals

Hu Li, Kenan Li, Haonan Xu, longlong, Shuqin Gao, Yucheng Zhang, Feng Dai

原文摘要

Recent architectural advances have improved time-series forecasting. However, our analysis of forecasters with diverse architectures reveals a common pattern: a substantial share of residual energy is concentrated in a small number of low-frequency components. Simple linear probes further show that the forecasters' historical inputs still contain predictive information about errors in the forecast mean. Building on these findings, we propose Model-Output Residual Adaptation (MORA), a model-agnostic residual adapter that refines the outputs of frozen forecasters without requiring additional inputs. MORA estimates segment-wise means of the target sequence through structural extrapolation and learned estimation, rather than directly predicting backbone-specific residuals. It then converts discrepancies between these estimates and the corresponding statistics of the backbone forecast into stagewise corrections, scaling each update according to estimation reliability. Extensive experiments on twelve benchmarks with six forecasting backbones show average MSE reductions of 7.2% for long-term forecasting and 28.1% for short-term forecasting, with lower MSE in 96.2% of the 288 evaluated cases. The benefits also extend to three time-series foundation models evaluated at different context lengths. Together, these results demonstrate that predictable coarse-scale residuals can be effectively exploited to improve existing forecasts. Code repository: https://anonymous.4open.science/r/MORA-B0B0/.

cs.LG

版本更新 · v3arXiv:2601.02915

ChemBART: Pre-training a Reaction Language Model for Comprehensive Synthesis Planning

Kenan Li, Yijian Zhang, Jin Wang, Haipeng Gan, Zeying Sun, Xiaoguang Lei, Hao Dong

原文摘要

Recent advances in large language models (LLMs) have demonstrated transformative potential across diverse fields. However, in computer-aided synthesis planning (CASP), current LLM methodologies are often restricted to single-molecule representations, limiting their application to isolated, single-task scenarios such as precursor prediction. Addressing this gap, we present ChemBART, a BART-based language model that adopts a reaction-centric pre-training strategy. By leveraging a mask-filling pre-training task on holistic reaction expressions (Reactant > Reagent > Product), ChemBART effectively solves a variety of chemical problems, including precursor/reagent generation, temperature-yield regression, and molecular property classification. The reaction-centric pre-training further enables the integration of ChemBART with Monte Carlo tree search (MCTS) for multi-step synthesis route design, where the model serves to optimize the policy and value functions within a reinforcement learning framework. Beyond single-molecule pre-trained LLMs that are constrained to specific applications, ChemBART unifies diverse chemical tasks to facilitate synthesis planning with comprehensive implementation information. Most significantly, the proposed multi-step synthesis routes and reaction conditions were validated in the wet lab, confirming the discovery of shorter synthetic pathways with a >20% yield improvement over established literature benchmarks. Our work highlights the potential of reaction-focused pre-training and showcases the broad utility of ChemBART in closing the loop between in silico prediction and wet-lab synthesis.

cs.LG · cs.CL