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Disentangled representation learning in speech processing has lagged behind other domains, largely due to the lack of datasets with annotated generative factors for robust evaluation. To address this, we propose SynSpeech, a novel…
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…
Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…
Heterogeneous computing integrates diverse processing elements, such as CPUs, GPUs, and FPGAs, within a single system, aiming to leverage the strengths of each architecture to optimize performance and energy consumption. In this context,…
Non-rigid point cloud registration is a crucial task in computer vision. Evaluating a non-rigid point cloud registration method requires a dataset with challenges such as large deformation levels, noise, outliers, and incompleteness.…
Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractical for further investigation or development. In this work, we…
We propose a unified, human-readable, machine-processable novel syntax/notation designed to comprehensively describe reactions, molecules and excitation states. Our notation resolves inconsistencies in existing data representations and…
Proposals for molecular communication networks as part of a future internet of bio-nano-things have become more intricate and the question of practical implementation is gaining more importance. One option is to apply detailed chemical…
To assist in the development of machine learning methods for automated classification of spectroscopic data, we have generated a universal synthetic dataset that can be used for model validation. This dataset contains artificial spectra…
The increasing use of Machine Learning (ML) models to aid decision-making in high-stakes industries demands explainability to facilitate trust. Counterfactual Explanations (CEs) are ideally suited for this, as they can offer insights into…
Materials synthesis procedures are predominantly documented as narrative text in protocols and lab notebooks, rendering them inaccessible to conventional structured data optimization. This language-native nature poses a critical challenge…
Embedding computation in biochemical environments incompatible with traditional electronics is expected to have wide-ranging impact in synthetic biology, medicine, nanofabrication and other fields. Natural biochemical systems are typically…
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…
Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However, current search methods assume the sufficiency of reaching…
Advanced software supply chain (SSC) attacks are increasingly runtime-only and leave fragmented evidence across hosts, services, and build/dependency layers, so any single telemetry stream is inherently insufficient to reconstruct full…
Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…
Open-world conditional modeling (OCM), requires a single model to answer arbitrary conditional queries across heterogeneous datasets, where observed variables and targets vary and arise from a vast open-ended task universe. Because any…
We present SySCoRe, a MATLAB toolbox that synthesizes controllers for stochastic continuous-state systems to satisfy temporal logic specifications. Starting from a system description and a co-safe temporal logic specification, SySCoRe…
As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule,…
Benchmarking involves designing, running and disseminating rigorous performance assessments of methods, most often for data analysis and software tools, but the process can also be applied to experimental systems. Ideally, a benchmarking…