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Offline reinforcement learning (RL) methods harness previous experiences to derive an optimal policy, forming the foundation for pre-trained large-scale models (PLMs). When encountering tasks not seen before, PLMs often utilize several…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Text-to-image models have shown remarkable progress in generating high-quality images from user-provided prompts. Despite this, the quality of these images varies due to the models' sensitivity to human language nuances. With advancements…

Soft prompt tuning achieves superior performances across a wide range of few-shot tasks. However, the performances of prompt tuning can be highly sensitive to the initialization of the prompts. We also empirically observe that conventional…

The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…

Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms,…

Deep Metric Learning (DML) has long attracted the attention of the machine learning community as a key objective. Existing solutions concentrate on fine-tuning the pre-trained models on conventional image datasets. As a result of the…

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…

Prompt-based continual learning methods fine-tune only a small set of additional learnable parameters while keeping the pre-trained model's parameters frozen. It enables efficient adaptation to new tasks while mitigating the risk of…

Soft Prompt Tuning (SPT) is a parameter-efficient method for adapting pre-trained language models (PLMs) to specific tasks by inserting learnable embeddings, or soft prompts, at the input layer of the PLM, without modifying its parameters.…

Vision-language models (VLMs) can learn high-quality representations from a large-scale training dataset of image-text pairs. Prompt learning is a popular approach to fine-tuning VLM to adapt them to downstream tasks. Despite the satisfying…

The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…

In this paper, we introduce Attention Prompt Tuning (APT) - a computationally efficient variant of prompt tuning for video-based applications such as action recognition. Prompt tuning approaches involve injecting a set of learnable prompts…

Practical recommender systems experience a cold-start problem when observed user-item interactions in the history are insufficient. Meta learning, especially gradient based one, can be adopted to tackle this problem by learning initial…

Biased regularization and fine-tuning are two recent meta-learning approaches. They have been shown to be effective to tackle distributions of tasks, in which the tasks' target vectors are all close to a common meta-parameter vector.…

Prompt learning has become one of the most efficient paradigms for adapting large pre-trained vision-language models to downstream tasks. Current state-of-the-art methods, like CoOp and ProDA, tend to adopt soft prompts to learn an…

We investigate the use of in-context learning and prompt engineering to estimate the contributions of training data in the outputs of instruction-tuned large language models (LLMs). We propose two novel approaches: (1) a similarity-based…

Efficient sampling of the Boltzmann distribution of molecular systems is a long-standing challenge. Recently, instead of generating long molecular dynamics simulations, generative machine learning methods such as normalizing flows have been…

Prompt tuning is a promising method to fine-tune a pre-trained language model without retraining its large-scale parameters. Instead, it attaches a soft prompt to the input text, whereby downstream tasks can be well adapted by merely…

Prompt learning is one of the most effective and trending ways to adapt powerful vision-language foundation models like CLIP to downstream datasets by tuning learnable prompt vectors with very few samples. However, although prompt learning…