In coastal river systems, floods, often during major storms or king tides, severely threaten lives and property. However, hydraulic structures such as dams, gates, pumps, and reservoirs exist in these river systems, and these floods can be mitigated or even prevented by strategically releasing water before extreme weather events. A standard approach used by local water management agencies is the “rule-based” method, which specifies predetermined water prereleases based on historical human experience, but which tends to result in excessive or inadequate water release. Iterative optimization methods that rely on detailed physics-based models for prediction are an alternative approach. Whereas, such methods tend to be computationally intensive, requiring hours or even days to solve the problem optimally. In this paper, we propose a Forecast Informed Deep Learning Architecture, FIDLAR, to achieve rapid and near-optimal flood management with precise water prereleases. FIDLAR seamlessly integrates two neural network modules: one called the Flood Manager, which is responsible for generating water pre-release schedules, and another called the Flood Evaluator, which evaluates those generated schedules. The Evaluator module is pre-trained separately, and its gradient-based feedback is utilized to train the Manager model, ensuring near-optimal water pre-releases. We have conducted experiments with a flood-prone coastal area in South Florida. Results show that FIDLAR is several orders of magnitude faster than currently used physics-based approaches while outperforming baseline methods with improved water pre-release schedules.

Accurate weather forecasting is critical for science and society. However, existing methods have not achieved the combination of high accuracy, low uncertainty, and high computational efficiency simultaneously. On one hand, traditional numerical weather prediction (NWP) models are computationally intensive because of their complexity. On the other hand, most machine learning-based weather prediction (MLWP) approaches offer efficiency and accuracy but remain deterministic, lacking the ability to capture forecast uncertainty. To tackle these challenges, we propose a conditional diffusion model, CoDiCast, to generate global weather prediction, integrating accuracy and uncertainty quantification at a modest computational cost. The key idea behind the prediction task is to generate realistic weather scenarios at a future time point, conditioned on observations from the recent past. Due to the probabilistic nature of diffusion models, they can be properly applied to capture the uncertainty of weather predictions. Therefore, we accomplish uncertainty quantifications by repeatedly sampling from stochastic Gaussian noise for each initial weather state and running the denoising process multiple times. Experimental results demonstrate that CoDiCast outperforms several existing MLWP methods in accuracy, and is faster than NWP models in inference speed. Our model can generate 6-day global weather forecasts, at 6-hour steps and 5.625-degree latitude-longitude resolutions, for over 5 variables, in about 12 minutes on a commodity A100 GPU machine with 80GB memory. The source code is available at https://github.com/JimengShi/CoDiCast.

BACKGROUND: While protein-protein docking is fundamental to our understanding of how proteins interact, scoring protein-protein complex conformations is a critical component of successful docking programs. Without accurate and efficient scoring functions to differentiate between native and non-native binding complexes, the accuracy of current docking tools cannot be guaranteed. Although many innovative scoring functions have been proposed, a good scoring function for docking remains elusive. Deep learning models offer alternatives to using explicit empirical or mathematical functions for scoring protein-protein complexes. RESULTS: In this study, we perform a comprehensive survey of the state-of-the-art scoring functions by considering the most popular and highly performant approaches, both classical and deep learning-based, for scoring protein-protein complexes. The methods were also compared based on their runtime as it directly impacts their use in large-scale docking applications. CONCLUSIONS: We evaluate the strengths and weaknesses of classical and deep learning-based approaches across seven public and popular datasets to aid researchers in understanding the progress made in this field.

Extreme events are of great importance since they often represent impactive occurrences. For instance, in terms of climate and weather, extreme events might be major storms, floods, extreme heat or cold waves, and more. However, they are often located at the tail of the data distribution. Consequently, accurately predicting these extreme events is challenging due to their rarity and irregularity. Prior studies have also referred to this as the out-of-distribution (OOD) problem, which occurs when the distribution of the test data is substantially different from that used for training. In this work, we propose two strategies, reweighting and fine-tuning, to tackle the challenge. Reweighting is a strategy used to force machine learning models to focus on extreme events, which is achieved by a weighted loss function that assigns greater penalties to the prediction errors for the extreme samples relative to those on the remainder of the data. Unlike previous intuitive reweighting methods based on simple heuristics of data distribution, we employ meta-learning to dynamically optimize these penalty weights. To further boost the performance on extreme samples, we start from the reweighted models and fine-tune them using only rare extreme samples. Through extensive experiments on multiple data sets, we empirically validate that our meta-learning-based reweighting outperforms existing heuristic ones, and the fine-tuning strategy can further increase the model performance. More importantly, these two strategies are model-agnostic, which can be implemented on any type of neural network for time series forecasting. The open-sourced code is available at https://github.com/JimengShi/ReFine.

Explaining deep learning models operating on time series data is crucial in various applications of interest which require interpretable and transparent insights from time series signals. In this work, we investigate this problem from an information theoretic perspective and show that most existing measures of explainability may suffer from trivial solutions and distributional shift issues. To address these issues, we introduce a simple yet practical objective function for time series explainable learning. The design of the objective function builds upon the principle of information bottleneck (IB), and modifies the IB objective function to avoid trivial solutions and distributional shift issues. We further present TimeX++, a novel explanation framework that leverages a parametric network to produce explanation-embedded instances that are both in-distributed and label-preserving. We evaluate TimeX++ on both synthetic and real-world datasets comparing its performance against leading baselines, and validate its practical efficacy through case studies in a real-world environmental application. Quantitative and qualitative evaluations show that TimeX++ outperforms baselines across all datasets, demonstrating a substantial improvement in explanation quality for time series data. The source code is available at https://github.com/zichuan-liu/TimeXplusplus.