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Recently, decoder-only pre-trained large language models (LLMs), with several tens of billion parameters, have significantly impacted a wide range of natural language processing (NLP) tasks. While encoder-only or encoder-decoder pre-trained…

Large Language Models (LLMs) have demonstrated great potential as generalist assistants, showcasing powerful task understanding and problem-solving capabilities. To deploy LLMs as AI assistants, it is crucial that these models exhibit…

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…

Large Language Models (LLMs) exhibit emerging in-context learning abilities through prompt engineering. The recent progress in large-scale generative models has further expanded their use in real-world language applications. However, the…

Recently, the impressive performance of large language models (LLMs) on a wide range of tasks has attracted an increasing number of attempts to apply LLMs in drug discovery. However, molecule optimization, a critical task in the drug…

Language is essentially a complex, intricate system of human expressions governed by grammatical rules. It poses a significant challenge to develop capable AI algorithms for comprehending and grasping a language. As a major approach,…

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

Large Language Models (LLMs) are increasingly being used to support scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasoning about the structures of molecules. As such, LLM-based…

Supervised fine-tuning (SFT) is a standard approach for adapting large language models to specialized domains, yet its application to protein sequence modeling and protein language models (PLMs) remains ad hoc. This is in part because…

Large Language Models (LLMs) excel in handling general knowledge tasks, yet they struggle with user-specific personalization, such as understanding individual emotions, writing styles, and preferences. Personalized Large Language Models…

The recent surge in open-source Multimodal Large Language Models (MLLM) frameworks, such as LLaVA, provides a convenient kickoff for artificial intelligence developers and researchers. However, most of the MLLM frameworks take vision as the…

The understanding of large-scale scientific software poses significant challenges due to its diverse codebase, extensive code length, and target computing architectures. The emergence of generative AI, specifically large language models…

Full integration of robots into real-life applications necessitates their ability to interpret and execute natural language directives from untrained users. Given the inherent variability in human language, equivalent directives may be…

We introduce Directional Stimulus Prompting, a novel framework for guiding black-box large language models (LLMs) toward specific desired outputs. Instead of directly adjusting LLMs, our method employs a small tunable policy model (e.g.,…

Large language models (LLMs) and their variants have shown extraordinary efficacy across numerous downstream natural language processing (NLP) tasks, which has presented a new vision for the development of NLP. Despite their remarkable…

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…

Machine learning has revolutionized polymer science by enabling rapid property prediction and generative design. Large language models (LLMs) offer further opportunities in polymer informatics by simplifying workflows that traditionally…

Large Language Models (LLMs) employ three popular training approaches: Masked Language Models (MLM), Causal Language Models (CLM), and Sequence-to-Sequence Models (seq2seq). However, each approach has its strengths and limitations, and…

Large language models (LLMs) such as ChatGPT, Gemini, LlaMa, and Claude are trained on massive quantities of text parsed from the internet and have shown a remarkable ability to respond to complex prompts in a manner often indistinguishable…

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…