activity
20132024
most citedMolecularRNN: Generating realistic molecular graphs with optimized properties

56 citations · 243 across the 35 of their papers we have counts for

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Showing 2019Show all

7 papers · 1 filter

cs.LG2019

Deep Message Passing on Sets

Yifeng Shi, Junier Oliva, Marc Niethammer

Modern methods for learning over graph input data have shown the fruitfulness of accounting for relationships among elements in a collection. However, most methods that learn over…

cs.LG2019

Meta-Neighborhoods

Siyuan Shan, Yang Li, Junier Oliva

Making an adaptive prediction based on one's input is an important ability for general artificial intelligence. In this work, we step forward in this direction and propose a semi-p…

cs.LG2019★ 9 cited

Flow Models for Arbitrary Conditional Likelihoods

Yang Li, Shoaib Akbar, Junier B. Oliva

Understanding the dependencies among features of a dataset is at the core of most unsupervised learning tasks. However, a majority of generative modeling approaches are focused sol…

cs.LG2019★ 56 cited

MolecularRNN: Generating realistic molecular graphs with optimized properties

Mariya Popova, Mykhailo Shvets, Junier Oliva +1

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that woul…

cs.LG2019

Meta-Curvature

Eunbyung Park, Junier B. Oliva

We propose meta-curvature (MC), a framework to learn curvature information for better generalization and fast model adaptation. MC expands on the model-agnostic meta-learner (MAML)…

cs.LG2019

Exchangeable Generative Models with Flow Scans

Christopher Bender, Kevin O'Connor, Yang Li +3

In this work, we develop a new approach to generative density estimation for exchangeable, non-i.i.d. data. The proposed framework, FlowScan, combines invertible flow transformatio…

stat.ML2019★ 2 cited

A Forest from the Trees: Generation through Neighborhoods

Yang Li, Tianxiang Gao, Junier B. Oliva

In this work, we propose to learn a generative model using both learned features (through a latent space) and memories (through neighbors). Although human learning makes seamless u…