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Existing deep learning models applied to reaction prediction in organic chemistry can reach high levels of accuracy (> 90% for Natural Language Processing-based ones). With no chemical knowledge embedded than the information learnt from…
Backtracking (i.e., reverse execution) helps the user of a debugger to naturally think backwards along the execution path of a program, and thinking backwards makes it easy to locate the origin of a bug. So far backtracking has been…
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…
Program synthesis is a class of regression problems where one seeks a solution, in the form of a source-code program, mapping the inputs to their corresponding outputs exactly. Due to its precise and combinatorial nature, program synthesis…
Reaction prediction is a fundamental problem in computational chemistry. Existing approaches typically generate a chemical reaction by sampling tokens or graph edits sequentially, conditioning on previously generated outputs. These…
Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping…
Identification and verification of molecular properties such as side effects is one of the most important and time-consuming steps in the process of molecule synthesis. For example, failure to identify side effects before submission to…
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest…
The analysis of complex reaction networks is of great importance in several chemical and biochemical fields (interstellar chemistry, prebiotic chemistry, reaction mechanism, etc). In this article, we propose to simultaneously refine and…
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…
Molecular retrosynthesis is a significant and complex problem in the field of chemistry, however, traditional manual synthesis methods not only need well-trained experts but also are time-consuming. With the development of big data and…
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.…
Program synthesis with Genetic Programming searches for a correct program that satisfies the input specification, which is usually provided as input-output examples. One particular challenge is how to effectively handle loops and recursion…
Reactive synthesis is a technology for the automatic construction of reactive systems from logical specifications. In these lecture notes, we study different algorithms for the reactive synthesis problem of linear-time temporal logic (LTL).…
A common bottleneck for materials discovery is synthesis. While recent methodological advances have resulted in major improvements in the ability to predicatively design novel materials, researchers often still rely on trial-and-error…
Protein inverse folding aims to design an amino acid sequence that will fold into a given backbone structure, serving as a central task in protein design. Two main paradigms have been widely explored. Template-based methods exploit…
We present a method for synthesizing recursive functions that provably satisfy a given specification in the form of a polymorphic refinement type. We observe that such specifications are particularly suitable for program synthesis for two…
Synthesis of reversible logic circuits has gained great atten- tion during the last decade. Various synthesis techniques have been pro- posed, some generate optimal solutions (in gate count) and are termed as exact, while others are…
Conformal prediction constructs a confidence set for an unobserved response of a feature vector based on previous identically distributed and exchangeable observations of responses and features. It has a coverage guarantee at any nominal…
Multi-step forecasting is often described through a simple rule of thumb: recursive strategies are said to have high bias and low variance, while direct strategies are said to have low bias and high variance. We revisit this belief by…