To this end, we present a formulation of synthesis planning with starting material constraints.

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 arbitrary building blocks, failing to address the common real-world constraint where using specific molecules is desired. To this end, we present a formulation of synthesis planning with starting material constraints. Under this formulation, we propose Double-Ended Synthesis Planning ($\texttt{DESP}$), a novel CASP algorithm under a _bidirectional graph search_ scheme that interleaves expansions from the target and from the goal starting materials to ensure constraint satisfiability. The search algorithm is guided by a goal-conditioned cost network learned offline from a partially observed hypergraph of valid chemical reactions. We demonstrate the utility of $\texttt{DESP}$ in improving solve rates and reducing the number of search expansions by biasing synthesis planning towards expert goals on multiple new benchmarks.

To this end, we present a formulation of synthesis planning with starting material constraints.

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 arbitrary building blocks, failing to address the common real-world constraint where using specific molecules is desired. To this end, we present a formulation of synthesis planning with starting material constraints. Under this formulation, we propose Double-Ended Synthesis Planning ( \texttt{DESP}), a novel CASP algorithm under a _bidirectional graph search_ scheme that interleaves expansions from the target and from the goal starting materials to ensure constraint satisfiability. The search algorithm is guided by a goal-conditioned cost network learned offline from a partially observed hypergraph of valid chemical reactions. We demonstrate the utility of \texttt{DESP} in improving solve rates and reducing the number of search expansions by biasing synthesis planning towards expert goals on multiple new benchmarks.

Topological signals are variables or features associated with both nodes and edges of a network. Recently, in the context of Topological Machine Learning, great attention has been devoted to signal processing of such topological signals. Most of the previous topological signal processing algorithms treat node and edge signals separately and work under the hypothesis that the true signal is smooth and/or well approximated by a harmonic eigenvector of the Hodge-Laplacian, which may be violated in practice. Here we propose Dirac-equation signal processing, a framework for efficiently reconstructing true signals on nodes and edges, also if they are not smooth or harmonic, by processing them jointly. The proposed physics-inspired algorithm is based on the spectral properties of the topological Dirac operator. It leverages the mathematical structure of the topological Dirac equation to boost the performance of the signal processing algorithm. We discuss how the relativistic dispersion relation obeyed by the topological Dirac equation can be used to assess the quality of the signal reconstruction. Finally, we demonstrate the improved performance of the algorithm with respect to previous algorithms. Specifically, we show that Dirac-equation signal processing can also be used efficiently if the true signal is a non-trivial linear combination of more than one eigenstate of the Dirac equation, as it generally occurs for real signals.

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 arbitrary building blocks, failing to address the common real-world constraint where using specific molecules is desired. To this end, we present a formulation of synthesis planning with starting material constraints. Under this formulation, we propose Double-Ended Synthesis Planning (DESP), a novel CASP algorithm under a bidirectional graph search scheme that interleaves expansions from the target and from the goal starting materials to ensure constraint satisfiability. The search algorithm is guided by a goal-conditioned cost network learned offline from a partially observed hypergraph of valid chemical reactions. We demonstrate the utility of DESP in improving solve rates and reducing the number of search expansions by biasing synthesis planning towards expert goals on multiple new benchmarks. DESP can make use of existing one-step retrosynthesis models, and we anticipate its performance to scale as these one-step model capabilities improve.

Knowledge graph completion is a task that revolves around filling in missing triples based on the information available in a knowledge graph. Among the current studies, text-based methods complete the task by utilizing textual descriptions of triples. However, this modeling approach may encounter limitations, particularly when the description fails to accurately and adequately express the intended meaning. To overcome these challenges, we propose the augmentation of data through two additional mechanisms. Firstly, we employ ChatGPT as an external knowledge base to generate coherent descriptions to bridge the semantic gap between the queries and answers. Secondly, we leverage inverse relations to create a symmetric graph, thereby creating extra labeling and providing supplementary information for link prediction. This approach offers additional insights into the relationships between entities. Through these efforts, we have observed significant improvements in knowledge graph completion, as these mechanisms enhance the richness and diversity of the available data, leading to more accurate results.

Results from the largest study of artificial intelligence use in the English Diabetic Eye Screening Programme (DESP), have shown that the technology can accurately detect serious eye disease among those with diabetes (retinopathy) and could halve the human workload associated with screening for diabetic eye disease, saving millions of pounds annually. These findings could also pave the way for the technology to be used to reduce the backlog in eye screening appointments following the COVID-19 lockdown. The study uses the images from 30,000 patient scans (120,000 images) in the DESP to look for signs of damage using the EyeArt artificial intelligence eye screening technology. The results showed that the technology has 95.7% accuracy for detecting damage that would require referral to specialist services, but 100% accuracy for moderate to severe retinopathy or serious disease that could lead to vision loss.