相关论文: Predicting Retrosynthetic Reaction using Self-Corr…

While machine learning has enabled the rapid prediction of inorganic materials with novel properties, the challenge of determining how to synthesize these materials remains largely unsolved. Previous work has largely focused on predicting…

Table structure recognition (TSR) aims to convert tabular images into a machine-readable format. Although hybrid convolutional neural network (CNN)-transformer architecture is widely used in existing approaches, linear projection…

A significant challenge in wet lab experiments with current drug design generative models is the trade-off between pharmacological properties and synthesizability. Molecules predicted to have highly desirable properties are often difficult…

Backpropagation of error (backprop) is a powerful algorithm for training machine learning architectures through end-to-end differentiation. However, backprop is often criticised for lacking biological plausibility. Recently, it has been…

Sequence to Sequence models struggle at compositionality and systematic generalisation even while they excel at many other tasks. We attribute this limitation to their failure to internalise constructions conventionalised form meaning…

Retrosynthesis prediction focuses on identifying reactants capable of synthesizing a target product. Typically, the retrosynthesis prediction involves two phases: Reaction Center Identification and Reactant Generation. However, we argue…

Reaction prediction, a critical task in synthetic chemistry, is to predict the outcome of a reaction based on given reactants. Generative models like Transformer have typically been employed to predict the reaction product. However, these…

Neural networks have in recent years shown promise for helping software engineers write programs and even formally verify them. While semantic information plays a crucial part in these processes, it remains unclear to what degree popular…

The advent of computational statistical disciplines, such as machine learning, is leading to a paradigm shift in the way we conceive the design of new compounds. Today computational science does not only provide a sound understanding of…

Estimating weights in the synthetic control method, typically resulting in sparse weights where only a few control units have non-zero weights, involves an optimization procedure that selects and combines control units to closely match the…

Finding the main product of a chemical reaction is one of the important problems of organic chemistry. This paper describes a method of applying a neural machine translation model to the prediction of organic chemical reactions. In order to…

Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to…

The problem of automatically generating a computer program from some specification has been studied since the early days of AI. Recently, two competing approaches for automatic program learning have received significant attention: (1)…

We present a new method for scaling automatic configuration of computer networks. The key idea is to relax the computationally hard search problem of finding a configuration that satisfies a given specification into an approximate objective…

While machine learning has transformed polymer design by enabling rapid property prediction and candidate generation, translating these designs into experimentally realizable materials remains a critical challenge. Traditionally, the…

In this paper, we focus on unsupervised representation learning for skeleton-based action recognition. Existing approaches usually learn action representations by sequential prediction but they suffer from the inability to fully learn…

In the wake of the explosive growth in smartphones and cyberphysical systems, there has been an accelerating shift in how data is generated away from centralised data towards on-device generated data. In response, machine learning…

AI-based computer-aided synthesis planning (CASP) systems are in demand as components of AI-driven drug discovery workflows. However, the high latency of such CASP systems limits their utility for high-throughput synthesizability screening…

Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning. However, objective evaluation of retrosynthesis performance remains limited. Existing benchmarks and metrics typically…

Template-free SMILES-to-SMILES translation models for reaction prediction and single-step retrosynthesis are of interest for industrial applications in computer-aided synthesis planning systems due to their state-of-the-art accuracy.…