相关论文: Navigating Chemical-Linguistic Sharing Space with …

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

Large language models (LLMs) have garnered significant attention for their superior performance in many knowledge-driven applications on the world wide web.These models are designed to train hundreds of millions or more parameters on large…

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…

Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properties for a specific application. In particular,…

Large language models (LLMs) have shown exceptional performance on a variety of natural language tasks. Yet, their capabilities for HTML understanding -- i.e., parsing the raw HTML of a webpage, with applications to automation of web-based…

The integration of biomolecular modeling with natural language (BL) has emerged as a promising interdisciplinary area at the intersection of artificial intelligence, chemistry and biology. This approach leverages the rich, multifaceted…

Multimodal molecular representation learning, which jointly models molecular graphs and their textual descriptions, enhances predictive accuracy and interpretability by enabling more robust and reliable predictions of drug toxicity,…

Pre-trained language models based on masked language modeling (MLM) excel in natural language understanding (NLU) tasks. While fine-tuned MLM-based encoders consistently outperform causal language modeling decoders of comparable size,…

AI for drug discovery has been a research hotspot in recent years, and SMILES-based language models has been increasingly applied in drug molecular design. However, no work has explored whether and how language models understand the…

In a multilingual or sociolingual configuration Intra-sentential Code Switching (ICS) or Code Mixing (CM) is frequently observed nowadays. In the world, most of the people know more than one language. CM usage is especially apparent in…

$\textbf{Objectives}$: Large Language Models (LLMs) such as ChatGPT and Med-PaLM have excelled in various medical question-answering tasks. However, these English-centric models encounter challenges in non-English clinical settings,…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

We have seen remarkable success in representation learning and language models (LMs) using deep neural networks. Many studies aim to build the underlying connections among different modalities via the alignment and mappings at the token or…

In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…

The hidden Markov model (HMM) is a fundamental tool for sequence modeling that cleanly separates the hidden state from the emission structure. However, this separation makes it difficult to fit HMMs to large datasets in modern NLP, and they…

Cross-lingual transfer learning is an important property of multilingual large language models (LLMs). But how do LLMs represent relationships between languages? Every language model has an input layer that maps tokens to vectors. This…

Machine learning is profoundly reshaping molecular and materials modeling; however, given the vast scale of chemical space (10^30-10^60), it remains an open scientific question whether models can achieve convergent learning across this…

Achieving human-like reasoning in deep learning models for complex tasks in unknown environments remains a critical challenge in embodied intelligence. While advanced vision-language models (VLMs) excel in static scene understanding, their…

The scaling of Large Language Models (LLMs) is increasingly limited by data quality. Most methods handle data mixing and sample selection separately, which can break the structure in code corpora. We introduce \textbf{UniGeM}, a framework…