Search Results for author: Tianfan Fu

Found 10 papers, 6 papers with code

MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design

no code implementations28 Mar 2022 Yuanqi Du, Tianfan Fu, Jimeng Sun, Shengchao Liu

Recently, with the rapid development of machine learning methods, especially generative methods, molecule design has achieved great progress by leveraging machine learning models to generate candidate molecules.

Combinatorial Optimization Drug Discovery

Differentiable Scaffolding Tree for Molecule Optimization

no code implementations ICLR 2022 Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun

The structural design of functional molecules, also called molecular optimization, is an essential chemical science and engineering task with important applications, such as drug discovery.

Combinatorial Optimization Drug Discovery

Differentiable Scaffolding Tree for Molecular Optimization

no code implementations22 Sep 2021 Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun

The structural design of functional molecules, also called molecular optimization, is an essential chemical science and engineering task with important applications, such as drug discovery.

Combinatorial Optimization Drug Discovery

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development

2 code implementations18 Feb 2021 Kexin Huang, Tianfan Fu, Wenhao Gao, Yue Zhao, Yusuf Roohani, Jure Leskovec, Connor W. Coley, Cao Xiao, Jimeng Sun, Marinka Zitnik

Here, we introduce Therapeutics Data Commons (TDC), the first unifying platform to systematically access and evaluate machine learning across the entire range of therapeutics.

Drug Discovery

HINT: Hierarchical Interaction Network for Trial Outcome Prediction Leveraging Web Data

1 code implementation8 Feb 2021 Tianfan Fu, Kexin Huang, Cao Xiao, Lucas M. Glass, Jimeng Sun

Next, these embeddings will be fed into the knowledge embedding module to generate knowledge embeddings that are pretrained using external knowledge on pharmaco-kinetic properties and trial risk from the web.

Imputation

MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning

1 code implementation5 Oct 2020 Kexin Huang, Tianfan Fu, Dawood Khan, Ali Abid, Ali Abdalla, Abubakar Abid, Lucas M. Glass, Marinka Zitnik, Cao Xiao, Jimeng Sun

The efficacy of a drug depends on its binding affinity to the therapeutic target and pharmacokinetics.

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization

1 code implementation5 Oct 2020 Tianfan Fu, Cao Xiao, Xinhao Li, Lucas M. Glass, Jimeng Sun

Molecule optimization is a fundamental task for accelerating drug discovery, with the goal of generating new valid molecules that maximize multiple drug properties while maintaining similarity to the input molecule.

Drug Discovery Type prediction

CORE: Automatic Molecule Optimization Using Copy & Refine Strategy

1 code implementation23 Nov 2019 Tianfan Fu, Cao Xiao, Jimeng Sun

The state-of-the-art approaches partition the molecules into a large set of substructures $S$ and grow the new molecule structure by iteratively predicting which substructure from $S$ to add.

Continuous Word Embedding Fusion via Spectral Decomposition

no code implementations CONLL 2018 Tianfan Fu, Cheng Zhang, M, Stephan t

In this paper, we present an efficient method for including new words from a specialized corpus, containing new words, into pre-trained generic word embeddings.

Machine Translation Transfer Learning +1

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