相关论文: Mixup-Augmented Meta-Learning for Sample-Efficient…

Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…

Representation learning has been widely studied in the context of meta-learning, enabling rapid learning of new tasks through shared representations. Recent works such as MAML have explored using fine-tuning-based metrics, which measure the…

The rapid evolution of molecular dynamics (MD) methods, including machine-learned dynamics, has outpaced the development of standardized tools for method validation. Objective comparison between simulation approaches is often hindered by…

Prompt tuning, a recently emerging paradigm, enables the powerful vision-language pre-training models to adapt to downstream tasks in a parameter -- and data -- efficient way, by learning the ``soft prompts'' to condition frozen…

Prompt optimization and fine-tuning are two major approaches to improve the performance of Large Language Models (LLMs). They enhance the capabilities of LLMs from complementary perspectives: the former through explicit natural language,…

When adapting large language models (LLMs) to a specific downstream task, two primary approaches are commonly employed: (1) prompt engineering, often with in-context few-shot learning, leveraging the model's inherent generalization…

Prompt tuning (PT) is an effective approach to adapting pre-trained language models to downstream tasks. Without a good initialization, prompt tuning doesn't perform well under few-shot settings. So pre-trained prompt tuning (PPT) is…

Prompting method is regarded as one of the crucial progress for few-shot nature language processing. Recent research on prompting moves from discrete tokens based ``hard prompts'' to continuous ``soft prompts'', which employ learnable…

Pre-trained vision-language models are able to interpret visual concepts and language semantics. Prompt learning, a method of constructing prompts for text encoders or image encoders, elicits the potentials of pre-trained models and readily…

Molecular dynamics simulations hold great promise for providing insight into the microscopic behavior of complex molecular systems. However, their effectiveness is often constrained by long timescales associated with rare events. Enhanced…

In computer vision, fine-tuning is the de-facto approach to leverage pre-trained vision models to perform downstream tasks. However, deploying it in practice is quite challenging, due to adopting parameter inefficient global update and…

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In…

The large language models have achieved superior performance on various natural language tasks. One major drawback of such approaches is they are resource-intensive in fine-tuning new datasets. Soft-prompt tuning presents a…

As powerful pre-trained vision-language models (VLMs) like CLIP gain prominence, numerous studies have attempted to combine VLMs for downstream tasks. Among these, prompt learning has been validated as an effective method for adapting to…

Pre-trained models have been shown effective in many code intelligence tasks. These models are pre-trained on large-scale unlabeled corpus and then fine-tuned in downstream tasks. However, as the inputs to pre-training and downstream tasks…

Prompts for pre-trained language models (PLMs) have shown remarkable performance by bridging the gap between pre-training tasks and various downstream tasks. Among these methods, prompt tuning, which freezes PLMs and only tunes soft…

Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…

Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…

Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despite their in-distribution accuracy, molecular dynamics…