相关论文: Learning to Make Generalizable and Diverse Predict…

Reaction diagram parsing is the task of extracting reaction schemes from a diagram in the chemistry literature. The reaction diagrams can be arbitrarily complex, thus robustly parsing them into structured data is an open challenge. In this…

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional…

Autoregressive language models trained with next-token prediction generate text by sampling one discrete token at a time. Although very scalable, this objective forces the model to commit at every step, preventing it from exploring or…

The ability to accurately model the fitness landscape of protein sequences is critical to a wide range of applications, from quantifying the effects of human variants on disease likelihood, to predicting immune-escape mutations in viruses…

Transformer is eminently suitable for auto-regressive image synthesis which predicts discrete value from the past values recursively to make up full image. Especially, combined with vector quantised latent representation, the…

Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permutations (molecule/atom orderings) and inadequate modeling of…

Transformers can generate predictions in two approaches: 1. auto-regressively by conditioning each sequence element on the previous ones, or 2. directly produce an output sequences in parallel. While research has mostly explored upon this…

Machine learning models that predict the feasibility of chemical reactions have become central to automated synthesis planning. Despite their predictive success, these models often lack transparency and interpretability. We introduce a…

Inspired by human neurological structures for action anticipation, we present an action anticipation model that enables the prediction of plausible future actions by forecasting both the visual and temporal future. In contrast to current…

Systematic compositionality is an essential mechanism in human language, allowing the recombination of known parts to create novel expressions. However, existing neural models have been shown to lack this basic ability in learning symbolic…

From medicines to materials, small organic molecules are indispensable for human well-being. To plan their syntheses, chemists employ a problem solving technique called retrosynthesis. In retrosynthesis, target molecules are recursively…

Deep learning models achieve state-of-the art results in predicting blood glucose trajectories, with a wide range of architectures being proposed. However, the adaptation of such models in clinical practice is slow, largely due to the lack…

Reaction prediction remains one of the major challenges for organic chemistry, and is a pre-requisite for efficient synthetic planning. It is desirable to develop algorithms that, like humans, "learn" from being exposed to examples of the…

Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in chemical science. Reaction mechanism, which…

Organic synthesis stands as a cornerstone of the chemical industry. The development of robust machine learning models to support tasks associated with organic reactions is of significant interest. However, current methods rely on…

This paper targets the problem of multi-task dense prediction which aims to achieve simultaneous learning and inference on a bunch of multiple dense prediction tasks in a single framework. A core objective in design is how to effectively…

Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search…

This paper tackles the problem of how to pre-train a model and make it generally reusable backbones for downstream task learning. In pre-training, we propose a method that builds an agent-environment interaction model by learning domain…

Deep generative models have been shown powerful in generating novel molecules with desired chemical properties via their representations such as strings, trees or graphs. However, these models are limited in recommending synthetic routes…

Synthesis prediction is a key accelerator for the rapid design of advanced materials. However, determining synthesis variables such as the choice of precursor materials is challenging for inorganic materials because the sequence of…