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Recent advancements in large language models (LLMs) have demonstrated impressive performance in molecular generation, which offers potential to accelerate drug discovery. However, the current LLMs overlook a critical requirement for drug…

Text-guided molecular design is a key capability for AI-driven drug discovery, yet it remains challenging to map sequential natural-language instructions with non-linear molecular structures under strict chemical constraints. Most existing…

Context. Large language models (LLMs) are increasingly applied to code-generating tasks (CGTs) in software engineering. While reported results are promising, the broader effects of such application and their integration into real-world…

Large Language Models (LLMs) exhibit remarkable capabilities but remain vulnerable to adversarial manipulations such as jailbreaking, where crafted prompts bypass safety mechanisms. Understanding the causal factors behind such…

Large Language Models (LLMs) can generate biased and toxic responses. Yet most prior work on LLM gender bias evaluation requires predefined gender-related phrases or gender stereotypes, which are challenging to be comprehensively collected…

Large Language Models (LLMs) excel in diverse areas, yet struggle with complex scientific reasoning, especially in the field of chemistry. Different from the simple chemistry tasks (e.g., molecule classification) addressed in previous…

$ $Large Language Models (LLMs) are being increasingly utilized in various applications, with code generations being a notable example. While previous research has shown that LLMs have the capability to generate both secure and insecure…

Large Language Models (LLMs) are increasingly integrated into safety-critical workflows, yet existing security analyses remain fragmented and often isolate model behavior from the broader system context. This work introduces a goal-driven…

Large language models (LLMs) have shown great potential in decision-making due to the vast amount of knowledge stored within the models. However, these pre-trained models are prone to lack reasoning abilities and are difficult to adapt to…

Recently a variety of LSTM-based conditional language models (LM) have been applied across a range of language generation tasks. In this work we study various model architectures and different ways to represent and aggregate the source…

The development of novel pharmaceuticals represents a significant challenge in modern science, with substantial costs and time investments. Deep generative models have emerged as promising tools for accelerating drug discovery by…

Generative models for structure-based molecular design hold significant promise for drug discovery, with the potential to speed up the hit-to-lead development cycle, while improving the quality of drug candidates and reducing costs. Data…

Identifying latent variables and the causal structure involving them is essential across various scientific fields. While many existing works fall under the category of constraint-based methods (with e.g. conditional independence or rank…

Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential…

Simulation-based testing is crucial for validating autonomous vehicles (AVs), yet existing scenario generation methods either overfit to common driving patterns or operate in an offline, non-interactive manner that fails to expose rare,…

Safety hazard identification and prevention are the key elements of proactive safety management. Previous research has extensively explored the applications of computer vision to automatically identify hazards from image clips collected…

Detecting Large Language Model (LLM)-generated code is a growing challenge with implications for security, intellectual property, and academic integrity. We investigate the role of conditional probability distributions in improving…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Large language models (LLMs) have become integral to our professional workflows and daily lives. Nevertheless, these machine companions of ours have a critical flaw: the huge amount of data which endows them with vast and diverse knowledge,…

This paper introduces a comprehensive framework for the evaluation and validation of generative language models (GLMs), with a focus on Retrieval-Augmented Generation (RAG) systems deployed in high-stakes domains such as banking. GLM…