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

Current multimodal and multitask foundation models like 4M or UnifiedIO show promising results, but in practice their out-of-the-box abilities to accept diverse inputs and perform diverse tasks are limited by the (usually rather small)…

Large-scale pre-training methodologies for chemical language models represent a breakthrough in cheminformatics. These methods excel in tasks such as property prediction and molecule generation by learning contextualized representations of…

We present MiMo-7B, a large language model born for reasoning tasks, with optimization across both pre-training and post-training stages. During pre-training, we enhance the data preprocessing pipeline and employ a three-stage data mixing…

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…

Multimodal learning seeks to utilize data from multiple sources to improve the overall performance of downstream tasks. It is desirable for redundancies in the data to make multimodal systems robust to missing or corrupted observations in…

Training with larger mini-batches improves the convergence rate and can yield superior performance. However, training with large mini-batches becomes prohibitive for Large Language Models (LLMs), due to the large GPU memory requirement. To…

Multimodal learning, especially large-scale multimodal pre-training, has developed rapidly over the past few years and led to the greatest advances in artificial intelligence (AI). Despite its effectiveness, understanding the underlying…

Effective pre-training of large language models (LLMs) has been challenging due to the immense resource demands and the complexity of the technical processes involved. This paper presents a detailed technical report on YuLan-Mini, a highly…

Modeling biological sequences such as DNA, RNA, and proteins is crucial for understanding complex processes like gene regulation and protein synthesis. However, most current models either focus on a single type or treat multiple types of…

Deep learning in molecular and materials sciences is limited by the lack of integration between applied science, artificial intelligence, and high-performance computing. Bottlenecks with respect to the amount of training data, the size and…

The limited availability of annotations in small molecule datasets presents a challenge to machine learning models. To address this, one common strategy is to collaborate with additional auxiliary datasets. However, having more data does…

Foundation models are reshaping computational pathology by enabling transfer learning, where models pre-trained on vast datasets can be adapted for downstream diagnostic, prognostic, and therapeutic response tasks. Despite these advances,…

Deep learning has achieved remarkable success in learning representations for molecules, which is crucial for various biochemical applications, ranging from property prediction to drug design. However, training Deep Neural Networks (DNNs)…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

Molecular activity prediction is critical in drug design. Machine learning techniques such as kernel methods and random forests have been successful for this task. These models require fixed-size feature vectors as input while the molecules…

Transformer-based models trained on large and general purpose datasets consisting of molecular strings have recently emerged as a powerful tool for successfully modeling various structure-property relations. Inspired by this success, we…

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…

Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would enable high-throughout, high-accuracy…

Chemical Language Models (CLMs) pre-trained on large scale molecular data are widely used for molecular property prediction. However, the common belief that increasing training resources such as model size, dataset size, and training…

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in…