相关论文: SMolLM: Small Language Models Learn Small Molecula…

Molecular generative models, often employing GPT-style language modeling on molecular string representations, have shown promising capabilities when scaled to large datasets and model sizes. However, it remains unclear and subject to debate…

Masked diffusion models (MDMs) have shown promise in language modeling, yet their scalability and effectiveness in core language tasks, such as text generation and language understanding, remain underexplored. This paper establishes the…

Recent work investigates whether LMs learn human-like linguistic generalizations and representations from developmentally plausible amounts of data. Yet, the basic linguistic units processed in these LMs are determined by subword-based…

Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods mostly rely on general-purpose prompting, which lacks…

The burgeoning interest in developing Large Language Models (LLMs) with up to trillion parameters has been met with concerns regarding resource efficiency and practical expense, particularly given the immense cost of experimentation. This…

Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequence generation. However, no such models have been applied to…

Semiparametric language models (LMs) have shown promise in continuously learning from new text data by combining a parameterized neural LM with a growable non-parametric memory for memorizing new content. However, conventional…

Artificially intelligent (AI) co-scientists must be able to sift through research literature cost-efficiently while applying nuanced scientific reasoning. We evaluate Small Language Models (SLMs, <= 8B parameters) for classifying medical…

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential…

General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks. Simply increasing model size or introducing reasoning…

Current transformer language models are trained with uniform computational budgets across all layers, implicitly assuming layer homogeneity. We challenge this assumption through empirical analysis of SmolLM2-135M, a 30-layer, 135M-parameter…

The emergence of Small Language Models (SLMs) as privacy-preserving alternatives for sensitive applications raises a fundamental question about their inherent understanding capabilities compared to Large Language Models (LLMs). This paper…

Recent large language models (LLMs) have demonstrated promising capabilities in modeling real-world knowledge and enhancing knowledge-based generation tasks. In this paper, we further explore the potential of using LLMs to aid in the design…

Currently, large language models (LLMs) predominantly focus on the text modality. To enable more natural human-AI interaction, speech LLMs are emerging, but building effective end-to-end speech LLMs remains challenging due to limited data…

Recurrent neural networks have been widely used to generate millions of de novo molecules in a known chemical space. These deep generative models are typically setup with LSTM or GRU units and trained with canonical SMILEs. In this study,…

Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain constraints presents significant challenges. Within molecular…

In the molecular domain, numerous studies have explored the use of multimodal large language models (LLMs) to construct a general-purpose, multi-task molecular model. However, these efforts are still far from achieving a truly universal…

Recently, Large Language Models (LLMs) have showcased remarkable capabilities in natural language understanding. While demonstrating proficiency in everyday conversations and question-answering situations, these models frequently struggle…

Complex chemical structures, like drugs, are usually defined by SMILES strings as a sequence of molecules and bonds. These SMILES strings are used in different complex machine learning-based drug-related research and representation works.…

We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of nonlinear optical materials. Both…