相关论文: A Bayesian Flow Network Framework for Chemistry Ta…

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative…

Automatic workflow generation is the process of automatically synthesizing sequences of LLM calls, tool invocations, and post-processing steps for complex end-to-end tasks. Most prior methods cast this task as an optimization problem with…

Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

Foundational language models show a remarkable ability to learn new concepts during inference via context data. However, similar work for images lag behind. To address this challenge, we introduce FLoWN, a flow matching model that learns to…

We derive a novel generative model from iterative Gaussian posterior inference. By treating the generated sample as an unknown variable, we can formulate the sampling process in the language of Bayesian probability. Our model uses a…

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

Rapid developments of AI tools are expected to offer unprecedented assistance to the research of natural science including chemistry. However, neither existing unimodal task-specific specialist models nor emerging general large multimodal…

Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the…

Molecular graph generation (MGG) is essentially a multi-class generative task, aimed at predicting categories of atoms and bonds under strict chemical and structural constraints. However, many prevailing diffusion paradigms learn to regress…

Designing mRNA sequences is a major challenge in developing next-generation therapeutics, since it involves exploring a vast space of possible nucleotide combinations while optimizing sequence properties like stability, translation…

Dynamic Bayesian networks (DBNs) offer an elegant way to integrate various aspects of language in one model. Many existing algorithms developed for learning and inference in DBNs are applicable to probabilistic language modeling. To…

Chemists need to perform many laborious and time-consuming experiments in the lab to discover and understand the properties of new materials. To support and accelerate this process, we propose a robot framework for manipulation that…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Classifier-free guidance is a key component for enhancing the performance of conditional generative models across diverse tasks. While it has previously demonstrated remarkable improvements for the sample quality, it has only been…

We introduce BatchGFN -- a novel approach for pool-based active learning that uses generative flow networks to sample sets of data points proportional to a batch reward. With an appropriate reward function to quantify the utility of…

This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…

Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…

Atomized chemical knowledge, such as functional group information of molecules and reactions, plays a pivotal intermediate role in the reasoning process that connects molecular structures with their properties and reactivities. While large…

Deep learning is emerging as an effective tool in drug discovery, with potential applications in both predictive and generative models. Generative Flow Networks (GFlowNets/GFNs) are a recently introduced method recognized for the ability to…