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In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…

Reliable detection of event-related potentials (ERPs) at the single-trial level remains a major challenge due to the low signal-to-noise ratio EEG recordings. In this work, we investigate whether incorporating prior knowledge about ERP…

Retrosynthesis prediction is a fundamental problem in organic synthesis, where the task is to identify precursor molecules that can be used to synthesize a target molecule. A key consideration in building neural models for this task is…

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different…

LLM agents that store knowledge as natural language suffer steep retrieval degradation as condition count grows, often struggle to compose learned rules reliably, and typically lack explicit mechanisms to detect stale or adversarial…

Supervised learning has been widely used for attack categorization, requiring high-quality data and labels. However, the data is often imbalanced and it is difficult to obtain sufficient annotations. Moreover, supervised models are subject…

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…

Pre-trained encoder-decoder transformer architectures have become increasingly popular recently with the advent of T5 models. T5 has also become more favorable over other architectures like BERT due to the amount of data that it is…

Early recurrence (ER) prediction after curative-intent resection remains a critical challenge in the clinical management of hepatocellular carcinoma (HCC). Although contrast-enhanced computed tomography (CT) with full multi-phase…

Sequential fine-tuning of pretrained language encoders often overwrites previously acquired capabilities, but the forgetting behavior of parameter-efficient updates remains under-characterized. We present a controlled empirical study of…

Recurrent Neural Networks (RNNs) have emerged as an interesting alternative to conventional material modeling approaches, particularly for nonlinear path dependent materials. Remarkable computational enhancements are obtained using RNNs…

Large-scale pre-trained models such as CodeBERT, GraphCodeBERT have earned widespread attention from both academia and industry. Attributed to the superior ability in code representation, they have been further applied in multiple…

Dense retrieval systems increasingly need to handle complex queries. In many realistic settings, users express intent through long instructions or task-specific descriptions, while target documents remain relatively simple and static. This…

Sparse document representations have been widely used to retrieve relevant documents via exact lexical matching. Owing to the pre-computed inverted index, it supports fast ad-hoc search but incurs the vocabulary mismatch problem. Although…

Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction product by sequentially forming its subparts or intermediate…

Sequence-to-sequence (seq2seq) learning is a popular fashion for large-scale pretraining language models. However, the prior seq2seq pretraining models generally focus on reconstructive objectives on the decoder side and neglect the effect…

Although weakly supervised semantic segmentation using only image-level labels (WSSS-IL) is potentially useful, its low performance and implementation complexity still limit its application. The main causes are (a) non-detection and (b)…

Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for example drugs, agro- and fine chemicals. In retrosynthesis, a search tree is built by analysing molecules recursively and dissecting them into simpler…

Establishing retrieval-based dialogue systems that can select appropriate responses from the pre-built index has gained increasing attention from researchers. For this task, the adoption of pre-trained language models (such as BERT) has led…

Stochastic process-based molecular graph generators have become the state of the art for template-free single-step retrosynthesis. However, these models are typically trained only on product-reactant pairs, thereby acquiring…