Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the feasibility of long-term simulations. We propose a novel approach that formulates MD simulation as a time-series forecasting problem, enabling advanced forecasting models to predict atomic trajectories via displacements rather than absolute positions. We incorporate a physics-informed loss and inference mechanism based on DFT-parametrised pair-wise Morse potential functions that penalize unphysical atomic proximity to enforce physical plausibility. Our method consistently surpasses standard baselines in simulation accuracy across diverse materials. The results highlight the importance of incorporating physics knowledge to enhance the reliability and precision of atomic trajectory forecasting. Remarkably, it enables stable modeling of thousands of MD steps in minutes, offering a scalable alternative to costly DFT simulations.

Recent advances in long-term time series forecasting have introduced numerous complex prediction models that consistently outperform previously published architectures. However, this rapid progression raises concerns regarding inconsistent benchmarking and reporting practices, which may undermine the reliability of these comparisons. Our position emphasizes the need to shift focus away from pursuing ever-more complex models and towards enhancing benchmarking practices through rigorous and standardized evaluation methods. To support our claim, we first perform a broad, thorough, and reproducible evaluation of the top-performing models on the most popular benchmark by training 3,500+ networks over 14 datasets. Then, through a comprehensive analysis, we find that slight changes to experimental setups or current evaluation metrics drastically shift the common belief that newly published results are advancing the state of the art. Our findings suggest the need for rigorous and standardized evaluation methods that enable more substantiated claims, including reproducible hyperparameter setups and statistical testing.

Transformer-based models for time series forecasting (TSF) have attracted significant attention in recent years due to their effectiveness and versatility. However, these models often require extensive hyperparameter optimization (HPO) to achieve the best possible performance, and a unified pipeline for HPO in transformer-based TSF remains lacking. In this paper, we present one such pipeline and conduct extensive experiments on several state-of-the-art (SOTA) transformer-based TSF models. These experiments are conducted on standard benchmark datasets to evaluate and compare the performance of different models, generating practical insights and examples. Our pipeline is generalizable beyond transformer-based architectures and can be applied to other SOTA models, such as Mamba and TimeMixer, as demonstrated in our experiments. The goal of this work is to provide valuable guidance to both industry practitioners and academic researchers in efficiently identifying optimal hyperparameters suited to their specific domain applications. The code and complete experimental results are available on GitHub.

Time series forecasting is crucial for various applications, such as weather forecasting, power load forecasting, and financial analysis. In recent studies, MLP-mixer models for time series forecasting have been shown as a promising alternative to transformer-based models. However, the performance of these models is still yet to reach its potential. In this paper, we propose Wavelet Patch Mixer (WPMixer), a novel MLP-based model, for long-term time series forecasting, which leverages the benefits of patching, multi-resolution wavelet decomposition, and mixing. Our model is based on three key components: (i) multi-resolution wavelet decomposition, (ii) patching and embedding, and (iii) MLP mixing. Multi-resolution wavelet decomposition efficiently extracts information in both the frequency and time domains. Patching allows the model to capture an extended history with a look-back window and enhances capturing local information while MLP mixing incorporates global information. Our model significantly outperforms state-of-the-art MLP-based and transformer-based models for long-term time series forecasting in a computationally efficient way, demonstrating its efficacy and potential for practical applications.

Predicting volatility in financial markets, including stocks, index ETFs, foreign exchange, and cryptocurrencies, remains a challenging task due to the inherent complexity and non-linear dynamics of these time series. In this study, I apply TimeMixer, a state-of-the-art time series forecasting model, to predict the volatility of global financial assets. TimeMixer utilizes a multiscale-mixing approach that effectively captures both short-term and long-term temporal patterns by analyzing data across different scales. My empirical results reveal that while TimeMixer performs exceptionally well in short-term volatility forecasting, its accuracy diminishes for longer-term predictions, particularly in highly volatile markets. These findings highlight TimeMixer's strength in capturing short-term volatility, making it highly suitable for practical applications in financial risk management, where precise short-term forecasts are critical. However, the model's limitations in long-term forecasting point to potential areas for further refinement.

Time series forecasting is widely used in extensive applications, such as traffic planning and weather forecasting. However, real-world time series usually present intricate temporal variations, making forecasting extremely challenging. Going beyond the mainstream paradigms of plain decomposition and multiperiodicity analysis, we analyze temporal variations in a novel view of multiscale-mixing, which is based on an intuitive but important observation that time series present distinct patterns in different sampling scales. The microscopic and the macroscopic information are reflected in fine and coarse scales respectively, and thereby complex variations can be inherently disentangled. Based on this observation, we propose TimeMixer as a fully MLP-based architecture with Past-Decomposable-Mixing (PDM) and Future-Multipredictor-Mixing (FMM) blocks to take full advantage of disentangled multiscale series in both past extraction and future prediction phases. Concretely, PDM applies the decomposition to multiscale series and further mixes the decomposed seasonal and trend components in fine-to-coarse and coarse-to-fine directions separately, which successively aggregates the microscopic seasonal and macroscopic trend information. FMM further ensembles multiple predictors to utilize complementary forecasting capabilities in multiscale observations. Consequently, TimeMixer is able to achieve consistent state-of-the-art performances in both long-term and short-term forecasting tasks with favorable run-time efficiency.