Policy Learning (ConPoLe) that explicitly optimizes the InfoNCE loss, which lower bounds the mutual information between the current state and next states that continue on a path to the solution.

Accurate prediction of Global Warming Potential (GWP) is essential for assessing the environmental impact of chemical processes and materials. Traditional GWP prediction models rely predominantly on molecular structure, overlooking critical process-related information. In this study, we present an integrative GWP prediction model that combines molecular descriptors (MACCS keys and Mordred descriptors) with process information (process title, description, and location) to improve predictive accuracy and interpretability. Using a deep neural network (DNN) model, we achieved an R-squared of 86% on test data with Mordred descriptors, process location, and description information, representing a 25% improvement over the previous benchmark of 61%; XAI analysis further highlighted the significant role of process title embeddings in enhancing model predictions. To enhance interpretability, we employed a Kolmogorov-Arnold Network (KAN) to derive a symbolic formula for GWP prediction, capturing key molecular and process features and providing a transparent, interpretable alternative to black-box models, enabling users to gain insights into the molecular and process factors influencing GWP. Error analysis showed that the model performs reliably in densely populated data ranges, with increased uncertainty for higher GWP values. This analysis allows users to manage prediction uncertainty effectively, supporting data-driven decision-making in chemical and process design. Our results suggest that integrating both molecular and process-level information in GWP prediction models yields substantial gains in accuracy and interpretability, offering a valuable tool for sustainability assessments. Future work may extend this approach to additional environmental impact categories and refine the model to further enhance its predictive reliability.

As more practical and scalable quantum computers emerge, much attention has been focused on realizing quantum supremacy in machine learning. Existing quantum ML methods either (1) embed a classical model into a target Hamiltonian to enable quantum optimization or (2) represent a quantum model using variational quantum circuits and apply classical gradient-based optimization. The former method leverages the power of quantum optimization but only supports simple ML models, while the latter provides flexibility in model design but relies on gradient calculation, resulting in barren plateau (i.e., gradient vanishing) and frequent classical-quantum interactions. To address the limitations of existing quantum ML methods, we introduce Quark, a gradient-free quantum learning framework that optimizes quantum ML models using quantum optimization. Quark does not rely on gradient computation and therefore avoids barren plateau and frequent classical-quantum interactions. In addition, Quark can support more general ML models than prior quantum ML methods and achieves a dataset-size-independent optimization complexity. Theoretically, we prove that Quark can outperform classical gradient-based methods by reducing model query complexity for highly non-convex problems; empirically, evaluations on the Edge Detection and Tiny-MNIST tasks show that Quark can support complex ML models and significantly reduce the number of measurements needed for discovering near-optimal weights for these tasks.