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Large language models (LLMs) have demonstrated remarkable capabilities in complex reasoning and text generation. However, these models can inadvertently generate unsafe or biased responses when prompted with problematic inputs, raising…

The widespread application of pre-trained language models (PLMs) in natural language processing (NLP) has led to increasing concerns about their explainability. Selective rationalization is a self-explanatory framework that selects…

Molecular dynamics (MD) is a central computational tool in physics, chemistry, and biology, enabling quantitative prediction of experimental observables as expectations over high-dimensional molecular distributions such as Boltzmann…

Despite emerging research on Language Models (LM), few approaches analyse the invertibility of LMs. That is, given a LM and a desirable target output sequence of tokens, determining what input prompts would yield the target output remains…

Recent advances in text-based large language models (LLMs), particularly in the GPT series and the o1 model, have demonstrated the effectiveness of scaling both training-time and inference-time compute. However, current state-of-the-art TTS…

While large language models (LLMs) such as Llama-2 or GPT-4 have shown impressive zero-shot performance, fine-tuning is still necessary to enhance their performance for customized datasets, domain-specific tasks, or other private needs.…

Multimodal Large Language Models (MLLMs) pose critical safety challenges, as they are susceptible not only to adversarial attacks such as jailbreaking but also to inadvertently generating harmful content for benign users. While internal…

Designing proteins de novo with tailored structural, physicochemical, and functional properties remains a grand challenge in biotechnology, medicine, and materials science, due to the vastness of sequence space and the complex coupling…

Safety aligned Large Language Models (LLMs) are vulnerable to harmful fine-tuning attacks -- a few harmful data mixed in the fine-tuning dataset can break the LLMs's safety alignment. While several defenses have been proposed, our…

As Large Language Models (LLMs) grow increasingly adept at managing complex tasks, the evaluation set must keep pace with these advancements to ensure it remains sufficiently discriminative. Item Discrimination (ID) theory, which is widely…

Unsupervised domain adaptation (UDA) for semantic segmentation aims to transfer knowledge from a labeled source domain to an unlabeled target domain. Despite the effectiveness of self-training techniques in UDA, they struggle to learn each…

As Vision-Language Models (VLMs) demonstrate increasing capabilities across real-world applications such as code generation and chatbot assistance, ensuring their safety has become paramount. Unlike traditional Large Language Models (LLMs),…

Molecular Property Prediction (MPP) is a fundamental problem in drug discovery that has recently attracted growing attention. Large Language Models (LLMs), known for their impressive proficiency across domains, show promise as generalist…

Protein language models (pLMs) produce per-residue representations that capture evolutionary and structural information, yet their mean-pooled sequence embeddings are not explicitly trained to reflect functional, evolutionary or structural…

Adapting Large Language Models (LLMs) using parameter-efficient fine-tuning (PEFT) techniques such as LoRA has enabled powerful capabilities in LLM-based agents. However, these adaptations can unintentionally compromise safety alignment,…

The advent of Large Language Models LLMs marks a milestone in Artificial Intelligence, altering how machines comprehend and generate human language. However, LLMs are vulnerable to malicious prompt injection attacks, where crafted inputs…

Growing applications of large language models (LLMs) trained by a third party raise serious concerns on the security vulnerability of LLMs.It has been demonstrated that malicious actors can covertly exploit these vulnerabilities in LLMs…

In this paper, we provide the first practical algorithms with provable guarantees for the problem of inferring the topics assigned to each document in an LDA topic model. This is the primary inference problem for many applications of topic…

Proteins inherently possess a consistent sequence-structure duality. The abundance of protein sequence data, which can be readily represented as discrete tokens, has driven fruitful developments in protein language models (pLMs). A key…

Software vulnerability detection is generally supported by automated static analysis tools, which have recently been reinforced by deep learning (DL) models. However, despite the superior performance of DL-based approaches over rule-based…