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Masked diffusion models (MDMs) have achieved notable progress in modeling discrete data, while their potential in molecular generation remains underexplored. In this work, we explore their potential and introduce the surprising result that…

Aligning Large Language Models (LLMs) with human preferences is critical, yet traditional fine-tuning methods are computationally expensive and inflexible. While test-time alignment offers a promising alternative, existing approaches often…

Computational biology and bioinformatics provide vast data gold-mines from protein sequences, ideal for Language Models taken from NLP. These LMs reach for new prediction frontiers at low inference costs. Here, we trained two…

Pre-trained language models (PLMs) are widely used to derive semantic representations from item metadata in recommendation and search. In sequential recommendation, PLMs enhance ID-based embeddings through textual metadata, while in product…

Large Language Models (LLMs), such as GPT, are considered to learn the latent distributions within large-scale web-crawl datasets and accomplish natural language processing (NLP) tasks by predicting the next token. However, this mechanism…

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…

Hyperscaling of data and parameter count in LLMs is yielding diminishing improvement when weighed against training costs, underlining a growing need for more efficient finetuning and inference without sacrificing performance. This is…

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.…

Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular…

In drug discovery, molecular dynamics (MD) simulation for protein-ligand binding provides a powerful tool for predicting binding affinities, estimating transport properties, and exploring pocket sites. There has been a long history of…

Prompts play a crucial role in guiding the responses of Large Language Models (LLMs). However, the intricate role of individual tokens in prompts, known as input saliency, in shaping the responses remains largely underexplored. Existing…

Generalized Langevin dynamics (GLD) arise in the modeling of a number of systems, ranging from structured fluids that exhibit a viscoelastic mechanical response, to biological systems, and other media that exhibit anomalous diffusive…

Pre-trained language models (LMs) obtain state-of-the-art performance when adapted to text classification tasks. However, when using such models in real-world applications, efficiency considerations are paramount. In this paper, we study…

Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…

Mixture of expert (MoE) models are a promising approach to increasing model capacity without increasing inference cost, and are core components of many state-of-the-art language models. However, current MoE models typically use only few…

Neural Text-to-Speech (TTS) systems find broad applications in voice assistants, e-learning, and audiobook creation. The pursuit of modern models, like Diffusion Models (DMs), holds promise for achieving high-fidelity, real-time speech…

We introduce Model-Distributed Inference for Large-Language Models (MDI-LLM), a novel framework designed to facilitate the deployment of state-of-the-art large-language models (LLMs) across low-power devices at the edge. This is…

The rapid advancement of Intelligent Transportation Systems (ITS) presents challenges, particularly with missing data in multi-modal transportation and the complexity of handling diverse sequential tasks within a centralized framework. To…

Recent advances in generative AI have been largely driven by large language models (LLMs), deep neural networks that operate over discrete units called tokens. To represent text, the vast majority of LLMs use words or word fragments as the…

Large language models (LLMs) are often trained on extensive, temporally indiscriminate text corpora, reflecting the lack of datasets with temporal metadata. This approach is not aligned with the evolving nature of language. Conventional…