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With the rapid development of online education in recent years, there has been an increasing number of learning platforms that provide students with multi-step questions to cultivate their problem-solving skills. To guarantee the high…
Constructing cell developmental trajectories is a critical task in single-cell RNA sequencing (scRNA-seq) analysis, enabling the inference of potential cellular progression paths. However, current automated methods are limited to…
Designing multi-functional alloys requires exploring high-dimensional composition-structure-property spaces, yet current tools are limited to low-dimensional projections and offer limited support for sensitivity or multi-objective tradeoff…
Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce…
Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize both problems using ideas from program synthesis. Drawing…
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…
Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is to provide a valid synthesis route for a…
To make evidence-based recommendations to decision-makers, researchers conducting systematic reviews and meta-analyses must navigate a garden of forking paths: a series of analytical decision-points, each of which has the potential to…
For agentic systems to use external tools to solve complex, long-horizon tasks, we need a large set of diverse and controllable tool-use environments. We introduce SynthTools, a fully LLM-based pipeline spanning the entire lifecycle:…
Design generation, in its essence, is a step-by-step process where designers progressively refine and enhance their work through careful modifications. Despite this fundamental characteristic, existing approaches mainly treat design…
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…
Modern automobiles have evolved from just being mechanical machines to having full-fledged electronics systems that enhance vehicle dynamics and driver experience. However, these complex hardware and software systems, if not properly…
Selecting efficient multi-step synthetic routes is a central challenge in organic synthesis, particularly in medicinal and process chemistry, where route choice directly impacts feasibility, cost, and development efficiency. Data-driven…
The disconnect between AI-generated molecules with desirable properties and their synthetic feasibility remains a critical bottleneck in computational discovery of drugs and materials. While generative AI has accelerated the proposal of…
The use of machine learning (ML) methods for development of robust and flexible visual inspection system has shown promising. However their performance is highly dependent on the amount and diversity of training data. This is often…
Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research…
Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only…
Bus routes are typically updated every 3-5 years to meet constantly changing travel demands. However, identifying deficient bus routes and finding their optimal replacements remain challenging due to the difficulties in analyzing a complex…
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…
Creating a vision pipeline for different datasets to solve a computer vision task is a complex and time consuming process. Currently, these pipelines are developed with the help of domain experts. Moreover, there is no systematic structure…