Related papers: Predictive Synthesis of Quantum Materials by Proba…

The rapid advancement of quantum computing (QC) and machine learning (ML) has given rise to the burgeoning field of quantum machine learning (QML), aiming to capitalize on the strengths of quantum computing to propel ML forward. Despite its…

Materials synthesis optimization is constrained by serial feedback processes that rely on manual tools and intuition across multiple siloed modes of characterization. We automate and generalize feature extraction of reflection high-energy…

A key challenge for reinforcement learning is solving long-horizon planning problems. Recent work has leveraged programs to guide reinforcement learning in these settings. However, these approaches impose a high manual burden on the user…

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

Higher-dimensional quantum systems, such as qudits, offer architectural and algorithmic advantages over qubits, but their increased spectral crowding and limited controllability render high-fidelity quantum gates particularly challenging.…

Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of…

Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

In this work, we present quantum reinforcement learning (RL) as a solution strategy for process synthesis problems. Building on our prior work, we develop a generalized framework that formally poses process synthesis as a Markov decision…

Reinforcement learning has witnessed recent applications to a variety of tasks in quantum programming. The underlying assumption is that those tasks could be modeled as Markov Decision Processes (MDPs). Here, we investigate the feasibility…

Recent advancements in predictive machine learning has led to its application in various use cases in manufacturing. Most research focused on maximising predictive accuracy without addressing the uncertainty associated with it. While…

Defect dynamics in materials are of central importance to a broad range of technologies from catalysis to energy storage systems to microelectronics. Material functionality depends strongly on the nature and organization of defects, their…

Process synthesis in chemical engineering is a complex planning problem due to vast search spaces, continuous parameters and the need for generalization. Deep reinforcement learning agents, trained without prior knowledge, have shown to…

We study the problem of reinforcement learning for a task encoded by a reward machine. The task is defined over a set of properties in the environment, called atomic propositions, and represented by Boolean variables. One unrealistic…

Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…

Accurate predictions of reactive mixing are critical for many Earth and environmental science problems. To investigate mixing dynamics over time under different scenarios, a high-fidelity, finite-element-based numerical model is built to…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

Reactive synthesis algorithms allow automatic construction of policies to control an environment modeled as a Markov Decision Process (MDP) that are optimal with respect to high-level temporal logic specifications. However, they assume that…