相关论文: $\texttt{MiniMol}$: A Parameter-Efficient Foundati…

Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train a universal…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Large Language Models (LLMs) have demonstrated remarkable performance across various natural language tasks, marking significant strides towards general artificial intelligence. While general artificial intelligence is leveraged by…

We propose pre-finetuning, an additional large-scale learning stage between language model pre-training and fine-tuning. Pre-finetuning is massively multi-task learning (around 50 datasets, over 4.8 million total labeled examples), and is…

Molecular dynamics (MD) simulations underpin modern computational drug discovery, materials science, and biochemistry. Recent machine learning models provide high-fidelity MD predictions without the need to repeatedly solve quantum…

Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying…

Foundation models for computational pathology are expected to facilitate the development of high-performing, generalisable deep learning systems. However, in addition to biologically relevant features, current foundation models also capture…

Rapid development of large-scale pre-training has resulted in foundation models that can act as effective feature extractors on a variety of downstream tasks and domains. Motivated by this, we study the efficacy of pre-trained vision models…

Structure-based drug design has seen significant advancements with the integration of artificial intelligence (AI), particularly in the generation of hit and lead compounds. However, most AI-driven approaches neglect the importance of…

Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

Data scaling has revolutionized research fields like natural language processing, computer vision, and robotics control, providing foundation models with remarkable multi-task and generalization capabilities. In this paper, we investigate…

Molecular property prediction, crucial for early drug candidate screening and optimization, has seen advancements with deep learning-based methods. While deep learning-based methods have advanced considerably, they often fall short in fully…

Instruction tuning has become the de facto method to equip large language models (LLMs) with the ability of following user instructions. Usually, hundreds of thousands or millions of instruction-following pairs are employed to fine-tune the…

Recently, Large Language Models (LLM) have demonstrated impressive capability to solve a wide range of tasks. However, despite their success across various tasks, no prior work has investigated their capability in the biomedical domain yet.…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

State-of-the-art performance on language understanding tasks is now achieved with increasingly large networks; the current record holder has billions of parameters. Given a language model pre-trained on massive unlabeled text corpora, only…

This paper investigates an under-explored but important problem: given a collection of pre-trained neural networks, predicting their performance on each multi-modal task without fine-tuning them, such as image recognition, referring,…

Deep learning models are often deployed in downstream tasks that the training procedure may not be aware of. For example, models solely trained to achieve accurate predictions may struggle to perform well on downstream tasks because…

Artificial Intelligence models encoding biology and chemistry are opening new routes to high-throughput and high-quality in-silico drug development. However, their training increasingly relies on computational scale, with recent protein…