Machine Learning and the Sciences
Shields, Benjamin J.; Stevens, Jason; Li, Jun; Parasram, Marvin; Damani, Farhan; Alvarado, Jesus I. Martinez; Janey, Jacob M.; Adams, Ryan P.; Doyle, Abigail G.
Bayesian reaction optimization as a tool for chemical synthesis Journal Article
In: Nature, vol. 590, pp. 89-96, 2021.
@article{shields2021bayesian,
title = {Bayesian reaction optimization as a tool for chemical synthesis},
author = {Benjamin J. Shields and Jason Stevens and Jun Li and Marvin Parasram and Farhan Damani and Jesus I. Martinez Alvarado and Jacob M. Janey and Ryan P. Adams and Abigail G. Doyle},
year = {2021},
date = {2021-04-01},
journal = {Nature},
volume = {590},
pages = {89-96},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Seff, Ari; Zhou, Wenda; Damani, Farhan; Doyle, Abigail; Adams, Ryan P.
Discrete Object Generation with Reversible Inductive Construction Conference
Advances in Neural Information Processing Systems 32 (NeurIPS), 2019.
@conference{seff2019discrete,
title = {Discrete Object Generation with Reversible Inductive Construction},
author = {Ari Seff and
Wenda Zhou and
Farhan Damani and
Abigail Doyle and
Ryan P. Adams},
url = {https://www.cs.princeton.edu/~rpa/pubs/seff2019discrete.pdf},
year = {2019},
date = {2019-12-04},
booktitle = {Advances in Neural Information Processing Systems 32 (NeurIPS)},
abstract = {The success of generative modeling in continuous domains has led to a surge of interest in generating discrete data such as molecules, source code, and graphs. However, construction histories for these discrete objects are typically not unique and so generative models must reason about intractably large spaces in order to learn. Additionally, structured discrete domains are often characterized by strict constraints on what constitutes a valid object and generative models must respect these requirements in order to produce useful novel samples. Here, we present a generative model for discrete objects employing a Markov chain where transitions are restricted to a set of local operations that preserve validity. Building off of generative interpretations of denoising autoencoders, the Markov chain alternates between producing 1) a sequence of corrupted objects that are valid but not from the data distribution, and 2) a learned reconstruction distribution that attempts to fix the corruptions while also preserving validity. This approach constrains the generative model to only produce valid objects, requires the learner to only discover local modifications to the objects, and avoids marginalization over an unknown and potentially large space of construction histories. We evaluate the proposed approach on two highly structured discrete domains, molecules and Laman graphs, and find that it compares favorably to alternative methods at capturing distributional statistics for a host of semantically relevant metrics.},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
Wei, Jennifer N.; Belanger, David; Adams, Ryan P.; Sculley, D.
Rapid Prediction of Electron–Ionization Mass Spectrometry Using Neural Networks Journal Article
In: ACS Central Science, vol. 5, no. 4, pp. 700-708, 2019.
@article{wei2019rapid,
title = {Rapid Prediction of Electron–Ionization Mass Spectrometry Using Neural Networks},
author = {Jennifer N. Wei and
David Belanger and
Ryan P. Adams and
D. Sculley},
url = {https://www.cs.princeton.edu/~rpa/pubs/wei2019rapid.pdf},
year = {2019},
date = {2019-03-19},
journal = {ACS Central Science},
volume = {5},
number = {4},
pages = {700-708},
abstract = {When confronted with a substance of unknown identity, researchers often perform mass spectrometry on the sample and compare the observed spectrum to a library of previously collected spectra to identify the molecule. While popular, this approach will fail to identify molecules that are not in the existing library. In response, we propose to improve the library’s coverage by augmenting it with synthetic spectra that are predicted from candidate molecules using machine learning. We contribute a lightweight neural network model that quickly predicts mass spectra for small molecules, averaging 5 ms per molecule with a recall-at-10 accuracy of 91.8%. Achieving high-accuracy predictions requires a novel neural network architecture that is designed to capture typical fragmentation patterns from electron ionization. We analyze the effects of our modeling innovations on library matching performance and compare our models to prior machine-learning-based work on spectrum prediction.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Regier, Jeffrey; Miller, Andrew C.; Schlegel, David; Adams, Ryan P.; McAuliffe, Jon D.; Prabhat,
Approximate inference for constructing astronomical catalogs from images Journal Article
In: Annals of Applied Statistics, vol. 13, no. 3, pp. 1884-1926, 2019.
@article{regier2019approximate,
title = {Approximate inference for constructing astronomical catalogs from images},
author = {Jeffrey Regier and
Andrew C. Miller and
David Schlegel and
Ryan P. Adams and
Jon D. McAuliffe and
Prabhat},
url = {https://www.cs.princeton.edu/~rpa/pubs/regier2019approximate.pdf},
year = {2019},
date = {2019-03-01},
journal = {Annals of Applied Statistics},
volume = {13},
number = {3},
pages = {1884-1926},
abstract = {We present a new, fully generative model for constructing astronomical catalogs from optical telescope image sets. Each pixel intensity is treated as a random variable with parameters that depend on the latent properties of stars and galaxies. These latent properties are themselves modeled as random. We compare two procedures for posterior inference. One procedure is based on Markov chain Monte Carlo (MCMC) while the other is based on variational inference (VI). The MCMC procedure excels at quantifying uncertainty, while the VI procedure is 1000 times faster. On a supercomputer, the VI procedure efficiently uses 665,000 CPU cores to construct an astronomical catalog from 50 terabytes of images in 14.6 minutes, demonstrating the scaling characteristics necessary to construct catalogs for upcoming astronomical surveys.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Reshef, Yakir A.; Finucane, Hilary; Kelley, David R.; Gusev, Alexander; Kotliar, Dylan; Ulirsch, Jacob C.; Hormozdiari, Farhad; Nasser, Joseph; O'Connor, Luke; van de Geijn, Bryce; Loh, Po-Ru; Grossman, Shari; Bhatia, Gaurav; Gazal, Steven; Palamara, Pier Francesco; Pinello, Luca; Patterson, Nick; Adams, Ryan P.; Price, Alkes
Detecting genome-wide directional effects of transcription factor binding on polygenic disease risk Journal Article
In: Nature Genetics, vol. 50, pp. 143-1493, 2018.
@article{reshef2018detecting,
title = {Detecting genome-wide directional effects of transcription factor binding on polygenic disease risk},
author = {Yakir A. Reshef and
Hilary Finucane and
David R. Kelley and
Alexander Gusev and
Dylan Kotliar and
Jacob C. Ulirsch and
Farhad Hormozdiari and
Joseph Nasser and
Luke O'Connor and
Bryce van de Geijn and
Po-Ru Loh and
Shari Grossman and
Gaurav Bhatia and
Steven Gazal and
Pier Francesco Palamara and
Luca Pinello and
Nick Patterson and
Ryan P. Adams and
Alkes Price},
url = {https://www.nature.com/articles/s41588-018-0196-7},
year = {2018},
date = {2018-09-03},
journal = {Nature Genetics},
volume = {50},
pages = {143-1493},
abstract = {Biological interpretation of genome-wide association study data frequently involves assessing whether SNPs linked to a biological process, for example, binding of a transcription factor, show unsigned enrichment for disease signal. However, signed annotations quantifying whether each SNP allele promotes or hinders the biological process can enable stronger statements about disease mechanism. We introduce a method, signed linkage disequilibrium profile regression, for detecting genome-wide directional effects of signed functional annotations on disease risk. We validate the method via simulations and application to molecular quantitative trait loci in blood, recovering known transcriptional regulators. We apply the method to expression quantitative trait loci in 48 Genotype-Tissue Expression tissues, identifying 651 transcription factor-tissue associations including 30 with robust evidence of tissue specificity. We apply the method to 46 diseases and complex traits (average n = 290 K), identifying 77 annotation-trait associations representing 12 independent transcription factor-trait associations, and characterize the underlying transcriptional programs using gene-set enrichment analyses. Our results implicate new causal disease genes and new disease mechanisms.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gómez-Bombarelli, Rafael; Wei, Jennifer; Duvenaud, David; Hernández-Lobato, Jose Miguel; Sánchez-Lengeling, Benjamin; Sheberla, Dennis; Aguilera-Iparraguirre, Jorge; Hirzel, Timothy D.; Adams, Ryan P.; Aspuru-Guzik, Alan
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules Journal Article
In: ACS Central Science, vol. 4, no. 2, pp. 268–276, 2018, (arXiv:1610.02415 [cs.LG]).
@article{bombarelli2018automatic,
title = {Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules},
author = {Rafael Gómez-Bombarelli and Jennifer Wei and David Duvenaud and Jose Miguel Hernández-Lobato and Benjamin Sánchez-Lengeling and Dennis Sheberla and Jorge Aguilera-Iparraguirre and Timothy D. Hirzel and Ryan P. Adams and Alan Aspuru-Guzik},
url = {http://www.cs.princeton.edu/~rpa/pubs/bombarelli2018automatic.pdf},
year = {2018},
date = {2018-01-01},
journal = {ACS Central Science},
volume = {4},
number = {2},
pages = {268--276},
abstract = {We report a method to convert discrete representations of
molecules to and from a multidimensional continuous
representation. This model allows us to generate new molecules
for efficient exploration and optimization through open-ended
spaces of chemical compounds. A deep neural network was
trained on hundreds of thousands of existing chemical
structures to construct three coupled functions: an encoder, a
decoder and a predictor. The encoder converts the discrete
representation of a molecule into a real-valued continuous
vector, and the decoder converts these continuous vectors back
to discrete molecular representations. The predictor estimates
chemical properties from the latent continuous vector
representation of the molecule. Continuous representations
allow us to automatically generate novel chemical structures
by performing simple operations in the latent space, such as
decoding random vectors, perturbing known chemical structures,
or interpolating between molecules. Continuous representations
also allow the use of powerful gradient-based optimization to
efficiently guide the search for optimized functional
compounds. We demonstrate our method in the domain of
drug-like molecules and also in the set of molecules with
fewer that nine heavy atoms.},
note = {arXiv:1610.02415 [cs.LG]},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
molecules to and from a multidimensional continuous
representation. This model allows us to generate new molecules
for efficient exploration and optimization through open-ended
spaces of chemical compounds. A deep neural network was
trained on hundreds of thousands of existing chemical
structures to construct three coupled functions: an encoder, a
decoder and a predictor. The encoder converts the discrete
representation of a molecule into a real-valued continuous
vector, and the decoder converts these continuous vectors back
to discrete molecular representations. The predictor estimates
chemical properties from the latent continuous vector
representation of the molecule. Continuous representations
allow us to automatically generate novel chemical structures
by performing simple operations in the latent space, such as
decoding random vectors, perturbing known chemical structures,
or interpolating between molecules. Continuous representations
also allow the use of powerful gradient-based optimization to
efficiently guide the search for optimized functional
compounds. We demonstrate our method in the domain of
drug-like molecules and also in the set of molecules with
fewer that nine heavy atoms.
Gómez-Bombarelli, Rafael; Aguilera-Iparraguirre, Jorge; Hirzel, Timothy D.; Duvenaud, David; Maclaurin, Dougal; Blood-Forsythe, Martin A.; Chae, Hyun Sik; Einzinger, Markus; Ha, Dong-Gwang; Wu, Tony; Markopolous, Georgios; Jeon, Soonok; Kang, Hosuk; Miyazaki, Hiroshi; Numata, Masaki; Kim, Sunghan; Huang, Wenliang; Hong, Seong Ik; Baldo, Marc; Adams, Ryan P.; Aspuru-Guzik, Alan
Design of Efficient Molecular Organic Light-Emitting Diodes by a High-Throughput Virtual Screening and Experimental Approach Journal Article
In: Nature Materials, vol. 15, no. 10, pp. 1120–1127, 2016.
@article{bombarelli2016oleds,
title = {Design of Efficient Molecular Organic Light-Emitting Diodes by a High-Throughput Virtual Screening and Experimental Approach},
author = {Rafael Gómez-Bombarelli and Jorge Aguilera-Iparraguirre and Timothy D. Hirzel and David Duvenaud and Dougal Maclaurin and Martin A. Blood-Forsythe and Hyun Sik Chae and Markus Einzinger and Dong-Gwang Ha and Tony Wu and Georgios Markopolous and Soonok Jeon and Hosuk Kang and Hiroshi Miyazaki and Masaki Numata and Sunghan Kim and Wenliang Huang and Seong Ik Hong and Marc Baldo and Ryan P. Adams and Alan Aspuru-Guzik},
url = {http://www.cs.princeton.edu/~rpa/pubs/bombarelli2016oleds.pdf},
year = {2016},
date = {2016-01-01},
journal = {Nature Materials},
volume = {15},
number = {10},
pages = {1120--1127},
abstract = {Virtual screening is becoming a ground-breaking tool for
molecular discovery due to the exponential growth of available
computer time and constant improvement of simulation and
machine learning techniques. We report an integrated organic
functional material design process that incorporates
theoretical insight, quantum chemistry, cheminformatics,
machine learning, industrial expertise, organic synthesis,
molecular characterization, device fabrication and
optoelectronic testing. After exploring a search space of 1.6
million molecules and screening over 400,000 of them using
time-dependent density functional theory, we identified
thousands of promising novel organic light-emitting diode
molecules across the visible spectrum. Our team
collaboratively selected the best candidates from this
set. The experimentally determined external quantum
efficiencies for these synthesized candidates were as large as
22%.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
molecular discovery due to the exponential growth of available
computer time and constant improvement of simulation and
machine learning techniques. We report an integrated organic
functional material design process that incorporates
theoretical insight, quantum chemistry, cheminformatics,
machine learning, industrial expertise, organic synthesis,
molecular characterization, device fabrication and
optoelectronic testing. After exploring a search space of 1.6
million molecules and screening over 400,000 of them using
time-dependent density functional theory, we identified
thousands of promising novel organic light-emitting diode
molecules across the visible spectrum. Our team
collaboratively selected the best candidates from this
set. The experimentally determined external quantum
efficiencies for these synthesized candidates were as large as
22%.
Linderman, Scott W.; Adams, Ryan P.; Pillow, Jonathan W.
Bayesian Latent Structure Discovery from Multi-neuron Recordings Conference
Advances in Neural Information Processing Systems (NIPS) 29, 2016, (arXiv:1610.08465 [stat.ML]).
@conference{linderman2016multi,
title = {Bayesian Latent Structure Discovery from Multi-neuron Recordings},
author = {Scott W. Linderman and Ryan P. Adams and Jonathan W. Pillow},
url = {http://www.cs.princeton.edu/~rpa/pubs/linderman2016multi.pdf},
year = {2016},
date = {2016-01-01},
booktitle = {Advances in Neural Information Processing Systems (NIPS) 29},
abstract = {Neural circuits contain heterogeneous groups of neurons that
differ in type, location, connectivity, and basic response
properties. However, traditional methods for dimensionality
reduction and clustering are ill-suited to recovering the
structure underlying the organization of neural circuits. In
particular, they do not take advantage of the rich temporal
dependencies in multi-neuron recordings and fail to account
for the noise in neural spike trains. Here we describe new
tools for inferring latent structure from simultaneously
recorded spike train data using a hierarchical extension of a
multi-neuron point process model commonly known as the
generalized linear model (GLM). Our approach combines the GLM
with flexible graph-theoretic priors governing the
relationship between latent features and neural connectivity
patterns. Fully Bayesian inference via Pólya-gamma
augmentation of the resulting model allows us to classify
neurons and infer latent dimensions of circuit organization
from correlated spike trains. We demonstrate the effectiveness
of our method with applications to synthetic data and
multi-neuron recordings in primate retina, revealing latent
patterns of neural types and locations from spike trains
alone.},
note = {arXiv:1610.08465 [stat.ML]},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
differ in type, location, connectivity, and basic response
properties. However, traditional methods for dimensionality
reduction and clustering are ill-suited to recovering the
structure underlying the organization of neural circuits. In
particular, they do not take advantage of the rich temporal
dependencies in multi-neuron recordings and fail to account
for the noise in neural spike trains. Here we describe new
tools for inferring latent structure from simultaneously
recorded spike train data using a hierarchical extension of a
multi-neuron point process model commonly known as the
generalized linear model (GLM). Our approach combines the GLM
with flexible graph-theoretic priors governing the
relationship between latent features and neural connectivity
patterns. Fully Bayesian inference via Pólya-gamma
augmentation of the resulting model allows us to classify
neurons and infer latent dimensions of circuit organization
from correlated spike trains. We demonstrate the effectiveness
of our method with applications to synthetic data and
multi-neuron recordings in primate retina, revealing latent
patterns of neural types and locations from spike trains
alone.
Duvenaud, David; Maclaurin, Dougal; Aguilera-Iparraguirre, Jorge; Gómez-Bombarelli, Rafael; Hirzel, Timothy D.; Aspuru-Guzik, Alan; Adams, Ryan P.
Convolutional Networks on Graphs for Learning Molecular Fingerprints Conference
Advances in Neural Information Processing Systems (NIPS) 28, 2015, (arXiv:1509.09292 [stat.ML]).
@conference{duvenaud2015fingerprints,
title = {Convolutional Networks on Graphs for Learning Molecular Fingerprints},
author = {David Duvenaud and Dougal Maclaurin and Jorge Aguilera-Iparraguirre and Rafael Gómez-Bombarelli and Timothy D. Hirzel and Alan Aspuru-Guzik and Ryan P. Adams},
url = {http://www.cs.princeton.edu/~rpa/pubs/duvenaud2015fingerprints.pdf},
year = {2015},
date = {2015-01-01},
booktitle = {Advances in Neural Information Processing Systems (NIPS) 28},
abstract = {We introduce a convolutional neural network that operates
directly on graphs. These networks allow end-to-end learning
of prediction pipelines whose inputs are graphs of arbitrary
size and shape. The architecture we present generalizes
standard molecular feature extraction methods based on
circular fingerprints. We show that these data-driven features
are more interpretable, and have better predictive performance
on a variety of tasks.},
note = {arXiv:1509.09292 [stat.ML]},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
directly on graphs. These networks allow end-to-end learning
of prediction pipelines whose inputs are graphs of arbitrary
size and shape. The architecture we present generalizes
standard molecular feature extraction methods based on
circular fingerprints. We show that these data-driven features
are more interpretable, and have better predictive performance
on a variety of tasks.
Wiltschko, Alexander B.; Johnson, Matthew J.; Iurilli, Giuliano; Peterson, Ralph E.; Katon, Jesse M.; Pashkovski, Stan L.; Abraira, Victoria E.; Adams, Ryan P.; Datta, Sandeep Robert
Mapping Sub-Second Structure in Mouse Behavior Journal Article
In: Neuron, vol. 88, no. 6, pp. 1121–1135, 2015.
@article{wiltschko2015behavior,
title = {Mapping Sub-Second Structure in Mouse Behavior},
author = {Alexander B. Wiltschko and Matthew J. Johnson and Giuliano Iurilli and Ralph E. Peterson and Jesse M. Katon and Stan L. Pashkovski and Victoria E. Abraira and Ryan P. Adams and Sandeep Robert Datta},
url = {http://www.cs.princeton.edu/~rpa/pubs/wiltschko2015behavior.pdf},
year = {2015},
date = {2015-01-01},
journal = {Neuron},
volume = {88},
number = {6},
pages = {1121--1135},
abstract = {Complex animal behaviors are likely built from simpler modules,
but their systematic identification in mammals remains a
significant challenge. Here we use depth imaging to show that
3D mouse pose dynamics are structured at the sub-second
timescale. Computational modeling of these fast dynamics
effectively describes mouse behavior as a series of reused and
stereotyped modules with defined transition probabilities. We
demonstrate this combined 3D imaging and machine learning
method can be used to unmask potential strategies employed by
the brain to adapt to the environment, to capture both
predicted and previously hidden phenotypes caused by genetic
or neural manipulations, and to systematically expose the
global structure of behavior within an experiment. This work
reveals that mouse body language is built from identifiable
components and is organized in a predictable fashion;
deciphering this language establishes an objective framework
for characterizing the influence of environmental cues, genes
and neural activity on behavior.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
but their systematic identification in mammals remains a
significant challenge. Here we use depth imaging to show that
3D mouse pose dynamics are structured at the sub-second
timescale. Computational modeling of these fast dynamics
effectively describes mouse behavior as a series of reused and
stereotyped modules with defined transition probabilities. We
demonstrate this combined 3D imaging and machine learning
method can be used to unmask potential strategies employed by
the brain to adapt to the environment, to capture both
predicted and previously hidden phenotypes caused by genetic
or neural manipulations, and to systematically expose the
global structure of behavior within an experiment. This work
reveals that mouse body language is built from identifiable
components and is organized in a predictable fashion;
deciphering this language establishes an objective framework
for characterizing the influence of environmental cues, genes
and neural activity on behavior.
Linderman, Scott W.; Adams, Ryan P.
Scalable Bayesian Inference for Excitatory Point Process Networks Unpublished
2015, (arXiv:1507.03228 [stat.ML]).
@unpublished{linderman2015scalable,
title = {Scalable Bayesian Inference for Excitatory Point Process Networks},
author = {Scott W. Linderman and Ryan P. Adams},
url = {http://www.cs.princeton.edu/~rpa/pubs/linderman2015scalable.pdf},
year = {2015},
date = {2015-01-01},
abstract = {Networks capture our intuition about relationships in the
world. They describe the friendships between Facebook users,
interactions in financial markets, and synapses connecting
neurons in the brain. These networks are richly structured
with cliques of friends, sectors of stocks, and a smorgasbord
of cell types that govern how neurons connect. Some networks,
like social network friendships, can be directly observed, but
in many cases we only have an indirect view of the network
through the actions of its constituents and an understanding
of how the network mediates that activity. In this work, we
focus on the problem of latent network discovery in the case
where the observable activity takes the form of a
mutually-excitatory point process known as a Hawkes
process. We build on previous work that has taken a Bayesian
approach to this problem, specifying prior distributions over
the latent network structure and a likelihood of observed
activity given this network. We extend this work by proposing
a discrete-time formulation and developing a computationally
efficient stochastic variational inference (SVI) algorithm
that allows us to scale the approach to long sequences of
observations. We demonstrate our algorithm on the calcium
imaging data used in the Chalearn neural connectomics
challenge.},
note = {arXiv:1507.03228 [stat.ML]},
keywords = {},
pubstate = {published},
tppubtype = {unpublished}
}
world. They describe the friendships between Facebook users,
interactions in financial markets, and synapses connecting
neurons in the brain. These networks are richly structured
with cliques of friends, sectors of stocks, and a smorgasbord
of cell types that govern how neurons connect. Some networks,
like social network friendships, can be directly observed, but
in many cases we only have an indirect view of the network
through the actions of its constituents and an understanding
of how the network mediates that activity. In this work, we
focus on the problem of latent network discovery in the case
where the observable activity takes the form of a
mutually-excitatory point process known as a Hawkes
process. We build on previous work that has taken a Bayesian
approach to this problem, specifying prior distributions over
the latent network structure and a likelihood of observed
activity given this network. We extend this work by proposing
a discrete-time formulation and developing a computationally
efficient stochastic variational inference (SVI) algorithm
that allows us to scale the approach to long sequences of
observations. We demonstrate our algorithm on the calcium
imaging data used in the Chalearn neural connectomics
challenge.
Regier, Jeffrey; Miller, Andrew C.; McAuliffe, Jon; Adams, Ryan P.; Hoffman, Matthew D.; Lang, Dustin; Schlegel, David; Prabhat,
Celeste: Variational Inference for a Generative Model of Astronomical Images Conference
Proceedings of the 32nd International Conference on Machine Learning (ICML), 2015, (arXiv:1506.01351 [astro-ph.IM]).
@conference{regier2015celeste,
title = {Celeste: Variational Inference for a Generative Model of Astronomical Images},
author = {Jeffrey Regier and Andrew C. Miller and Jon McAuliffe and Ryan P. Adams and Matthew D. Hoffman and Dustin Lang and David Schlegel and Prabhat},
url = {http://www.cs.princeton.edu/~rpa/pubs/regier2015celeste.pdf},
year = {2015},
date = {2015-01-01},
booktitle = {Proceedings of the 32nd International Conference on Machine Learning (ICML)},
abstract = {We present a new, fully generative model of optical telescope
image sets, along with a variational procedure for
inference. Each pixel intensity is treated as a Poisson random
variable, with a rate parameter dependent on latent properties
of stars and galaxies. Key latent properties are themselves
random, with scientific prior distributions constructed from
large ancillary data sets. We check our approach on synthetic
images. We also run it on images from a major sky survey,
where it exceeds the performance of the current
state-of-the-art method for locating celestial bodies and
measuring their colors.},
note = {arXiv:1506.01351 [astro-ph.IM]},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
image sets, along with a variational procedure for
inference. Each pixel intensity is treated as a Poisson random
variable, with a rate parameter dependent on latent properties
of stars and galaxies. Key latent properties are themselves
random, with scientific prior distributions constructed from
large ancillary data sets. We check our approach on synthetic
images. We also run it on images from a major sky survey,
where it exceeds the performance of the current
state-of-the-art method for locating celestial bodies and
measuring their colors.
Miller, Andrew C.; Wu, Albert; Regier, Jeffrey; McAuliffe, Jon; Lang, Dustin; Prabhat,; Schlegel, David; Adams, Ryan P.
A Gaussian Process Model of Quasar Spectral Energy Distributions Conference
Advances in Neural Information Processing Systems (NIPS) 28, 2015.
@conference{miller2015quasars,
title = {A Gaussian Process Model of Quasar Spectral Energy Distributions},
author = {Andrew C. Miller and Albert Wu and Jeffrey Regier and Jon McAuliffe and Dustin Lang and Prabhat and David Schlegel and Ryan P. Adams},
url = {http://www.cs.princeton.edu/~rpa/pubs/miller2015quasars.pdf},
year = {2015},
date = {2015-01-01},
booktitle = {Advances in Neural Information Processing Systems (NIPS) 28},
abstract = {We propose a method for combining two sources of astronomical
data, spectroscopy and photometry, that carry information
about sources of light (e.g., stars, galaxies, and quasars) at
extremely different spectral resolutions. Our model treats the
spectral energy distribution (SED) of the radiation from a
source as a latent variable that jointly explains both
photometric and spectroscopic observations. We place a
flexible, nonparametric prior over the SED of a light source
that admits a physically interpretable decomposition, and
allows us to tractably perform inference. We use our model to
predict the distribution of the redshift of a quasar from
five-band (low spectral resolution) photometric data, the so
called photo-z'' problem. Our method shows that tools from
machine learning and Bayesian statistics allow us to leverage
multiple resolutions of information to make accurate
predictions with well-characterized uncertainties.},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
data, spectroscopy and photometry, that carry information
about sources of light (e.g., stars, galaxies, and quasars) at
extremely different spectral resolutions. Our model treats the
spectral energy distribution (SED) of the radiation from a
source as a latent variable that jointly explains both
photometric and spectroscopic observations. We place a
flexible, nonparametric prior over the SED of a light source
that admits a physically interpretable decomposition, and
allows us to tractably perform inference. We use our model to
predict the distribution of the redshift of a quasar from
five-band (low spectral resolution) photometric data, the so
called photo-z'' problem. Our method shows that tools from
machine learning and Bayesian statistics allow us to leverage
multiple resolutions of information to make accurate
predictions with well-characterized uncertainties.
Linderman, Scott W.; Stock, Christopher H.; Adams, Ryan P.
A Framework for Studying Synaptic Plasticity with Neural Spike Train Data Conference
Advances in Neural Information Processing Systems (NIPS) 27, 2014.
@conference{linderman2014plasticity,
title = {A Framework for Studying Synaptic Plasticity with Neural Spike Train Data},
author = {Scott W. Linderman and Christopher H. Stock and Ryan P. Adams},
url = {http://www.cs.princeton.edu/~rpa/pubs/linderman2014plasticity.pdf},
year = {2014},
date = {2014-01-01},
booktitle = {Advances in Neural Information Processing Systems (NIPS) 27},
abstract = {Learning and memory in the brain are implemented by complex,
time-varying changes in neural circuitry. The computational
rules according to which synaptic weights change over time are
the subject of much research, and are not precisely
understood. Until recently, limitations in experimental
methods have made it challenging to test hypotheses about
synaptic plasticity on a large scale. However, as such data
become available and these barriers are lifted, it becomes
necessary to develop analysis techniques to validate
plasticity models. Here, we present a highly extensible
framework for modeling arbitrary synaptic plasticity rules on
spike train data in populations of interconnected neurons. We
treat synaptic weights as a (potentially nonlinear) dynamical
system embedded in a fully-Bayesian generalized linear model
(GLM). In addition, we provide an algorithm for inferring
synaptic weight trajectories alongside the parameters of the
GLM and of the learning rules. Using this method, we perform
model comparison of two proposed variants of the well-known
spike-timing-dependent plasticity (STDP) rule, where nonlinear
effects play a substantial role. On synthetic data generated
from the biophysical simulator NEURON, we show that we can
recover the weight trajectories, the pattern of connectivity,
and the underlying learning rules.},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
time-varying changes in neural circuitry. The computational
rules according to which synaptic weights change over time are
the subject of much research, and are not precisely
understood. Until recently, limitations in experimental
methods have made it challenging to test hypotheses about
synaptic plasticity on a large scale. However, as such data
become available and these barriers are lifted, it becomes
necessary to develop analysis techniques to validate
plasticity models. Here, we present a highly extensible
framework for modeling arbitrary synaptic plasticity rules on
spike train data in populations of interconnected neurons. We
treat synaptic weights as a (potentially nonlinear) dynamical
system embedded in a fully-Bayesian generalized linear model
(GLM). In addition, we provide an algorithm for inferring
synaptic weight trajectories alongside the parameters of the
GLM and of the learning rules. Using this method, we perform
model comparison of two proposed variants of the well-known
spike-timing-dependent plasticity (STDP) rule, where nonlinear
effects play a substantial role. On synthetic data generated
from the biophysical simulator NEURON, we show that we can
recover the weight trajectories, the pattern of connectivity,
and the underlying learning rules.
Engelhardt, Barbara E.; Adams, Ryan P.
Bayesian Structured Sparsity from Gaussian Fields Unpublished
2014, (arXiv:1407.2235 [stat.ME]).
@unpublished{engelhardt2014sparsity,
title = {Bayesian Structured Sparsity from Gaussian Fields},
author = {Barbara E. Engelhardt and Ryan P. Adams},
url = {http://www.cs.princeton.edu/~rpa/pubs/engelhardt2014sparsity.pdf},
year = {2014},
date = {2014-01-01},
abstract = {Substantial research on structured sparsity has contributed to
analysis of many different applications. However, there have
been few Bayesian procedures among this work. Here, we develop
a Bayesian model for structured sparsity that uses a Gaussian
process (GP) to share parameters of the sparsity-inducing
prior in proportion to feature similarity as defined by an
arbitrary positive definite kernel. For linear regression,
this sparsity-inducing prior on regression coefficients is a
relaxation of the canonical spike-and-slab prior that flattens
the mixture model into a scale mixture of normals. This prior
retains the explicit posterior probability on inclusion
parameters---now with GP probit prior distributions---but
enables tractable computation via elliptical slice sampling
for the latent Gaussian field. We motivate development of this
prior using the genomic application of association mapping, or
identifying genetic variants associated with a continuous
trait. Our Bayesian structured sparsity model produced sparse
results with substantially improved sensitivity and precision
relative to comparable methods. Through simulations, we show
that three properties are key to this improvement: i) modeling
structure in the covariates, ii) significance testing using
the posterior probabilities of inclusion, and iii) model
averaging. We present results from applying this model to a
large genomic dataset to demonstrate computational
tractability.},
note = {arXiv:1407.2235 [stat.ME]},
keywords = {},
pubstate = {published},
tppubtype = {unpublished}
}
analysis of many different applications. However, there have
been few Bayesian procedures among this work. Here, we develop
a Bayesian model for structured sparsity that uses a Gaussian
process (GP) to share parameters of the sparsity-inducing
prior in proportion to feature similarity as defined by an
arbitrary positive definite kernel. For linear regression,
this sparsity-inducing prior on regression coefficients is a
relaxation of the canonical spike-and-slab prior that flattens
the mixture model into a scale mixture of normals. This prior
retains the explicit posterior probability on inclusion
parameters---now with GP probit prior distributions---but
enables tractable computation via elliptical slice sampling
for the latent Gaussian field. We motivate development of this
prior using the genomic application of association mapping, or
identifying genetic variants associated with a continuous
trait. Our Bayesian structured sparsity model produced sparse
results with substantially improved sensitivity and precision
relative to comparable methods. Through simulations, we show
that three properties are key to this improvement: i) modeling
structure in the covariates, ii) significance testing using
the posterior probabilities of inclusion, and iii) model
averaging. We present results from applying this model to a
large genomic dataset to demonstrate computational
tractability.
Napp, Nils; Adams, Ryan P.
Message Passing Inference with Chemical Reaction Networks Conference
Advances in Neural Information Processing Systems (NIPS) 26, 2013.
@conference{napp2013reactions,
title = {Message Passing Inference with Chemical Reaction Networks},
author = {Nils Napp and Ryan P. Adams},
url = {http://www.cs.princeton.edu/~rpa/pubs/napp2013reactions.pdf},
year = {2013},
date = {2013-01-01},
booktitle = {Advances in Neural Information Processing Systems (NIPS) 26},
abstract = {Recent work on molecular programming has explored new
possibilities for computational abstractions with
biomolecules, including logic gates, neural networks, and
linear systems. In the future such abstractions might enable
nanoscale devices that can sense and control the world at a
molecular scale. Just as in macroscale robotics, it is
critical that such devices can learn about their environment
and reason under uncertainty. At this small scale, systems are
typically modeled as chemical reaction networks. In this work,
we develop a procedure that can take arbitrary probabilistic
graphical models, represented as factor graphs over discrete
random variables, and compile them into chemical reaction
networks that implement inference. In particular, we show that
marginalization based on sum-product message passing can be
implemented in terms of reactions between chemical species
whose concentrations represent probabilities. We show
algebraically that the steady state concentration of these
species correspond to the marginal distributions of the random
variables in the graph and validate the results in
simulations. As with standard sum-product inference, this
procedure yields exact results for tree-structured graphs, and
approximate solutions for loopy graphs.},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
possibilities for computational abstractions with
biomolecules, including logic gates, neural networks, and
linear systems. In the future such abstractions might enable
nanoscale devices that can sense and control the world at a
molecular scale. Just as in macroscale robotics, it is
critical that such devices can learn about their environment
and reason under uncertainty. At this small scale, systems are
typically modeled as chemical reaction networks. In this work,
we develop a procedure that can take arbitrary probabilistic
graphical models, represented as factor graphs over discrete
random variables, and compile them into chemical reaction
networks that implement inference. In particular, we show that
marginalization based on sum-product message passing can be
implemented in terms of reactions between chemical species
whose concentrations represent probabilities. We show
algebraically that the steady state concentration of these
species correspond to the marginal distributions of the random
variables in the graph and validate the results in
simulations. As with standard sum-product inference, this
procedure yields exact results for tree-structured graphs, and
approximate solutions for loopy graphs.
Snoek, Jasper; Adams, Ryan P.; Zemel, Richard S.
A Determinantal Point Process Latent Variable Model for Inhibition in Neural Spiking Data Conference
Advances in Neural Information Processing Systems (NIPS) 26, 2013.
@conference{snoek2013determinantal,
title = {A Determinantal Point Process Latent Variable Model for Inhibition in Neural Spiking Data},
author = {Jasper Snoek and Ryan P. Adams and Richard S. Zemel},
url = {http://www.cs.princeton.edu/~rpa/pubs/snoek2013determinantal.pdf},
year = {2013},
date = {2013-01-01},
booktitle = {Advances in Neural Information Processing Systems (NIPS) 26},
abstract = {Point processes are popular models of neural spiking behavior
as they provide a statistical distribution over temporal
sequences of spikes and help to reveal the complexities
underlying a series of recorded action potentials. However,
the most common neural point process models, the Poisson
process and the gamma renewal process, do not capture
interactions and correlations that are critical to modeling
populations of neurons. We develop a novel model based on a
determinantal point process over latent embeddings of neurons
that effectively captures and helps visualize complex
inhibitory and competitive interaction. We show that this
model is a natural extension of the popular generalized linear
model to sets of interacting neurons. The model is extended to
incorporate gain control or divisive normalization, and the
modulation of neural spiking based on periodic
phenomena. Applied to neural spike recordings from the rat
hippocampus, we see that the model captures inhibitory
relationships, a dichotomy of classes of neurons, and a
periodic modulation by the theta rhythm known to be present in
the data.},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
as they provide a statistical distribution over temporal
sequences of spikes and help to reveal the complexities
underlying a series of recorded action potentials. However,
the most common neural point process models, the Poisson
process and the gamma renewal process, do not capture
interactions and correlations that are critical to modeling
populations of neurons. We develop a novel model based on a
determinantal point process over latent embeddings of neurons
that effectively captures and helps visualize complex
inhibitory and competitive interaction. We show that this
model is a natural extension of the popular generalized linear
model to sets of interacting neurons. The model is extended to
incorporate gain control or divisive normalization, and the
modulation of neural spiking based on periodic
phenomena. Applied to neural spike recordings from the rat
hippocampus, we see that the model captures inhibitory
relationships, a dichotomy of classes of neurons, and a
periodic modulation by the theta rhythm known to be present in
the data.