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

Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…

Instruction tuning has become a foundation for unlocking the capabilities of large-scale pretrained models and improving their performance on complex tasks. Thus, the construction of high-quality instruction datasets is crucial for…

Developing an effective molecular generation framework even with a limited number of molecules is often important for its practical deployment, e.g., drug discovery, since acquiring task-related molecular data requires expensive and…

Small-molecule foundation models are typically pretrained on standalone molecular data, unlike vision and language models that often benefit from cross-modal or relational supervision. Protein-ligand co-folding provides a molecular analogue…

Information about pretraining corpora used to train the current best-performing language models is seldom discussed: commercial models rarely detail their data, and even open models are often released without accompanying training data or…

Multimodal large language models are typically trained in two stages: first pre-training on image-text pairs, and then fine-tuning using supervised vision-language instruction data. Recent studies have shown that large language models can…

Medical foundation models (MFMs) aim to learn universal representations from multimodal medical images that can generalize effectively to diverse downstream clinical tasks. However, most existing MFMs suffer from information ambiguity that…

Foundation models, large-scale, pre-trained deep-learning models adapted to a wide range of downstream tasks have gained significant interest lately in various deep-learning problems undergoing a paradigm shift with the rise of these…

Multimodal Large Language Models (MLLMs) are undergoing rapid progress and represent the frontier of AI development. However, their training and inference efficiency have emerged as a core bottleneck in making MLLMs more accessible and…

Optimizing chemical molecules for desired properties lies at the core of drug development. Despite initial successes made by deep generative models and reinforcement learning methods, these methods were mostly limited by the requirement of…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming…

Few-shot learning (FSL) is a machine learning paradigm that aims to generalize models from a small number of labeled examples, typically fewer than 10 per class. FSL is particularly crucial in biomedical, environmental, materials, and…

Recent breakthroughs in self-supervised learning have enabled the use of large unlabeled datasets to train visual foundation models that can generalize to a variety of downstream tasks. While this training paradigm is well suited for the…

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Since the Transformer architecture emerged, language model development has grown, driven by their promising potential. Releasing these models into production requires properly understanding their behavior, particularly in sensitive domains…

We propose to build omni-modal intelligence, which is capable of understanding any modality and learning universal representations. In specific, we propose a scalable pretraining paradigm, named Multimodal Context (MiCo), which can scale up…

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability. While reinforcement learning (RL) offers a natural…