相关论文: Autonomous decision making for solid-state synthes…

A major goal of materials design is to find material structures with desired properties and in a second step to find a processing path to reach one of these structures. In this paper, we propose and investigate a deep reinforcement learning…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…

Reaction feasibility prediction, as a fundamental problem in computational chemistry, has benefited from diverse tools enabled by recent advances in artificial intelligence, particularly large language models. However, the performance of…

Retrosynthesis plays a crucial role in the fields of organic synthesis and drug development, where the goal is to identify suitable reactants that can yield a target product molecule. Although existing methods have achieved notable success,…

The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents…

The understanding of inorganic reactions, especially those far from the equilibrium state, is relatively limited due to their inherent complexity. Poor understandings on the underlying synthetic chemistry have constrained the design of…

Chemical process optimization maximizes production efficiency and economic performance, but optimization algorithms, including gradient-based solvers, numerical methods, and parameter grid searches, become impractical when operating…

In this paper, we propose the use of generative artificial intelligence (AI) to improve zero-shot performance of a pre-trained policy by altering observations during inference. Modern robotic systems, powered by advanced neural networks,…

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…

With advances in informatics applied to materials science, predicting the physical properties of numerous materials has become increasingly feasible, creating a growing demand for their experimental validation. It has been expected that the…

Process synthesis experiences a disruptive transformation accelerated by digitization and artificial intelligence. We propose a reinforcement learning algorithm for chemical process design based on a state-of-the-art actor-critic logic. Our…

Autodock is a widely used molecular modeling tool which predicts how small molecules bind to a receptor of known 3D structure. The current version of AutoDock uses meta-heuristic algorithms in combination with local search methods for doing…

Diffusion in solids is a slow process that dictates rate-limiting processes in key chemical reactions. Unlike crystalline solids that offer well-defined diffusion pathways, the lack of similar structural motifs in amorphous or glassy…

High-throughput experimentation enables efficient search space exploration for the discovery and optimization of new materials. However, large search spaces of, e.g., compositionally complex materials, require decreasing characterization…

The transition to autonomous material systems necessitates adaptive control methodologies to maximize structural longevity. This study frames the self-healing process as a Reinforcement Learning (RL) problem within a Markov Decision Process…

Vapor deposition allows for the synthesis of metastable polymorphs with unique properties, yet polymorph selection remains largely empirical due to the lack of predictive guidelines bridging thermodynamics, kinetics, and synthesis…

Generating safe motion plans in real-time is necessary for the wide-scale deployment of robots in unstructured and human-centric environments. These motion plans must be safe to ensure humans are not harmed and nearby objects are not…

Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsistent comparisons mask…

As the complexity of modern workloads and hardware increasingly outpaces human research and engineering capacity, existing methods for database performance optimization struggle to keep pace. To address this gap, a new class of techniques,…