相关论文: MolGround: A Benchmark for Molecular Grounding

Molecule and text representation learning has gained increasing interest due to its potential for enhancing the understanding of chemical information. However, existing models often struggle to capture subtle differences between molecules…

Recent progress in self-supervision has shown that pre-training large neural networks on vast amounts of unsupervised data can lead to substantial increases in generalization to downstream tasks. Such models, recently coined foundation…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

Molecular knowledge resides within three different modalities of information sources: molecular structures, biomedical documents, and knowledge bases. Effective incorporation of molecular knowledge from these modalities holds paramount…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Designing de-novo molecules with desired property profiles requires efficient exploration of the vast chemical space ranging from $10^{23}$ to $10^{60}$ possible synthesizable candidates. While various deep generative models have been…

Machine learning, notably deep learning, has significantly propelled molecular investigations within the biochemical sphere. Traditionally, modeling for such research has centered around a handful of paradigms. For instance, the prediction…

The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily…

The development of novel pharmaceuticals represents a significant challenge in modern science, with substantial costs and time investments. Deep generative models have emerged as promising tools for accelerating drug discovery by…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

We present TuringQ, the first benchmark designed to evaluate the reasoning capabilities of large language models (LLMs) in the theory of computation. TuringQ consists of 4,006 undergraduate and graduate-level question-answer pairs,…

Model quantization has emerged as an indispensable technique to accelerate deep learning inference. While researchers continue to push the frontier of quantization algorithms, existing quantization work is often unreproducible and…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Breakthroughs in frontier theory often depend on the combination of concrete diagrammatic notations with rigorous logic. While multimodal large language models (MLLMs) show promise in general scientific tasks, current benchmarks often focus…

Referring Expression Comprehension and Segmentation are critical tasks for assessing the integration of language understanding and image comprehension, serving as benchmarks for Multimodal Large Language Models (MLLMs) capabilities. To…

Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLMs) introduce a fresh research paradigm to tackle scientific…

Multimodal large language models (MLLMs) hold promise for integrating diverse data modalities, but current medical adaptations such as LLaVA-Med often fail to fully exploit the synergy between color fundus photography (CFP) and optical…