Zachary Smith

Shams Mehdi, Zachary Smith, Lukas Herron et al.

Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe time-scale limitations. To address this, enhanced sampling methods have been developed to improve exploration of configurational space. However, implementing these is challenging and requires domain expertise. In recent years, integration of machine learning (ML) techniques in different domains has shown promise, prompting their adoption in enhanced sampling as well. Although ML is often employed in various fields primarily due to its data-driven nature, its integration with enhanced sampling is more natural with many common underlying synergies. This review explores the merging of ML and enhanced MD by presenting different shared viewpoints. It offers a comprehensive overview of this rapidly evolving field, which can be difficult to stay updated on. We highlight successful strategies like dimensionality reduction, reinforcement learning, and flow-based methods. Finally, we discuss open problems at the exciting ML-enhanced MD interface.

Rajesh Upadhayaya, Manish Raj Osti, Zachary Smith et al.

Large Language Models (LLMs) demonstrate proficiency across diverse tasks but often require targeted adaptations for specific applications. Various methods have been proposed to facilitate this adaptation, including fewshot fine-tuning, in-context learning, and context distillation. This paper specifically investigates context distillation a method that extends the utility of task-specific examples by internalizing them, thus augmenting the example set accessible for model inference. We conduct a comparative analysis of context distillation with in-context learning (ICL) and few-shot fine-tuning (FT), aiming to ascertain the efficacy of context distillation in adapting models using minimal in-context examples. Employing matched datasets from Mobach, our experiments leverage OPT models of various sizes. The results indicate that context distillation effectively adapts models, with student models attaining comparable in-domain and out-of-domain accuracies to in-context learning. Although context distillation surpasses ICL in out-of-domain generalization, it does not achieve the performance levels of FT. However, the reduced dataset size and computational demands position context distillation as a viable alternative, especially for smaller datasets. Overall, this study presents context distillation as an efficient and potent method for customizing LLMs to specific tasks.