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05/19/2023
RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing
Reaction diagram parsing is the task of extracting reaction schemes from...
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03/11/2023
Prefix-tree Decoding for Predicting Mass Spectra from Molecules
Computational predictions of mass spectra from molecules have enabled th...
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11/28/2022
Reinforced Genetic Algorithm for Structure-based Drug Design
Structure-based drug design (SBDD) aims to discover drug candidates by f...
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11/04/2022
De novo PROTAC design using graph-based deep generative models
PROteolysis TArgeting Chimeras (PROTACs) are an emerging therapeutic mod...
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10/13/2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery
Molecular discovery is a multi-objective optimization problem that requi...
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06/22/2022
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization
Molecular optimization is a fundamental goal in the chemical sciences an...
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05/28/2022
Robust Molecular Image Recognition: A Graph Generation Approach
Molecular image recognition is a fundamental task in information extract...
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05/17/2022
A graph representation of molecular ensembles for polymer property prediction
Synthetic polymers are versatile and widely used materials. Similar to s...
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05/03/2022
Self-focusing virtual screening with active design space pruning
High-throughput virtual screening is an indispensable technique utilized...
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12/09/2021
Bringing Atomistic Deep Learning to Prime Time
Artificial intelligence has not yet revolutionized the design of materia...
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12/06/2021
Scalable Geometric Deep Learning on Molecular Graphs
Deep learning in molecular and materials sciences is limited by the lack...
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10/19/2021
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
Synthesis planning and reaction outcome prediction are two fundamental p...
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10/12/2021
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
Molecular design and synthesis planning are two critical steps in the pr...
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10/08/2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations
Molecular chirality, a form of stereochemistry most often describing rel...
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09/22/2021
Differentiable Scaffolding Tree for Molecular Optimization
The structural design of functional molecules, also called molecular opt...
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09/08/2021
Machine learning modeling of family wide enzyme-substrate specificity screens
Biocatalysis is a promising approach to sustainably synthesize pharmaceu...
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08/27/2021
Machine learning on DNA-encoded library count data using an uncertainty-aware probabilistic loss function
DNA-encoded library (DEL) screening and quantitative structure-activity ...
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05/26/2021
BioNavi-NP: Biosynthesis Navigator for Natural Products
Nature, a synthetic master, creates more than 300,000 natural products (...
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12/13/2020
Accelerating high-throughput virtual screening through molecular pool-based active learning
Structure-based virtual screening is an important tool in early stage dr...
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06/12/2020
Learning Graph Models for Template-Free Retrosynthesis
Retrosynthesis prediction is a fundamental problem in organic synthesis,...
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05/20/2020
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction
Uncertainty quantification (UQ) is an important component of molecular p...
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04/26/2020
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning
Over the last decade, there has been significant progress in the field o...
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03/30/2020
Autonomous discovery in the chemical sciences part II: Outlook
This two-part review examines how automation has contributed to differen...
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03/30/2020
Autonomous discovery in the chemical sciences part I: Progress
This two-part review examines how automation has contributed to differen...
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02/17/2020
The Synthesizability of Molecules Proposed by Generative Models
The discovery of functional molecules is an expensive and time-consuming...
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01/06/2020
Retrosynthesis Prediction with Conditional Graph Logic Network
Retrosynthesis is one of the fundamental problems in organic chemistry. ...
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01/19/2019
Learning retrosynthetic planning through self-play
The problem of retrosynthetic planning can be framed as one player game,...
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09/13/2017
