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20122024
most citedNeural Message Passing for Quantum Chemistry

3.8k citations · 7.6k across the 48 of their papers we have counts for

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15 papers · 1 filter

cs.LG2022

What does a deep neural network confidently perceive? The effective dimension of high certainty class manifolds and their low confidence boundaries

Stanislav Fort, Ekin Dogus Cubuk, Surya Ganguli +1

Deep neural network classifiers partition input space into high confidence regions for each class. The geometry of these class manifolds (CMs) is widely studied and intimately rela…

cs.LG2022

Deep equilibrium networks are sensitive to initialization statistics

Atish Agarwala, Samuel S. Schoenholz

Deep equilibrium networks (DEQs) are a promising way to construct models which trade off memory for compute. However, theoretical understanding of these models is still lacking com…

cs.LG2022★ 7 cited

Fast Finite Width Neural Tangent Kernel

Roman Novak, Jascha Sohl-Dickstein, Samuel S. Schoenholz

The Neural Tangent Kernel (NTK), defined as where $\left[\partia…

cs.LG2021★ 1 cited

Gradients are Not All You Need

Luke Metz, C. Daniel Freeman, Samuel S. Schoenholz +1

Differentiable programming techniques are widely used in the community and are responsible for the machine learning renaissance of the past several decades. While these methods are…

cs.LG2021

Rapid training of deep neural networks without skip connections or normalization layers using Deep Kernel Shaping

James Martens, Andy Ballard, Guillaume Desjardins +4

Using an extended and formalized version of the Q/C map analysis of Poole et al. (2016), along with Neural Tangent Kernel theory, we identify the main pathologies present in deep n…

cs.LG2021

Learn2Hop: Learned Optimization on Rough Landscapes

Amil Merchant, Luke Metz, Sam Schoenholz +1

Optimization of non-convex loss surfaces containing many local minima remains a critical problem in a variety of domains, including operations research, informatics, and material d…

cs.LG2021★ 6 cited

Tilting the playing field: Dynamical loss functions for machine learning

Miguel Ruiz-Garcia, Ge Zhang, Samuel S. Schoenholz +1

We show that learning can be improved by using loss functions that evolve cyclically during training to emphasize one class at a time. In underparameterized networks, such dynamica…

cs.LG2020★ 13 cited

Temperature check: theory and practice for training models with softmax-cross-entropy losses

Atish Agarwala, Jeffrey Pennington, Yann Dauphin +1

The softmax function combined with a cross-entropy loss is a principled approach to modeling probability distributions that has become ubiquitous in deep learning. The softmax func…

cs.LG2020

Whitening and second order optimization both make information in the dataset unusable during training, and can reduce or prevent generalization

Neha S. Wadia, Daniel Duckworth, Samuel S. Schoenholz +2

Machine learning is predicated on the concept of generalization: a model achieving low error on a sufficiently large training set should also perform well on novel samples from the…

cs.LG2020★ 39 cited

Finite Versus Infinite Neural Networks: an Empirical Study

Jaehoon Lee, Samuel S. Schoenholz, Jeffrey Pennington +4

We perform a careful, thorough, and large scale empirical study of the correspondence between wide neural networks and kernel methods. By doing so, we resolve a variety of open que…

cs.LG2020★ 13 cited

On the infinite width limit of neural networks with a standard parameterization

Jascha Sohl-Dickstein, Roman Novak, Samuel S. Schoenholz +1

There are currently two parameterizations used to derive fixed kernels corresponding to infinite width neural networks, the NTK (Neural Tangent Kernel) parameterization and the nai…

cs.LG2019★ 14 cited

Disentangling Trainability and Generalization in Deep Neural Networks

Lechao Xiao, Jeffrey Pennington, Samuel S. Schoenholz

A longstanding goal in the theory of deep learning is to characterize the conditions under which a given neural network architecture will be trainable, and if so, how well it might…

cs.LG2019★ 24 cited

Dynamical Isometry and a Mean Field Theory of LSTMs and GRUs

Dar Gilboa, Bo Chang, Minmin Chen +4

Training recurrent neural networks (RNNs) on long sequence tasks is plagued with difficulties arising from the exponential explosion or vanishing of signals as they propagate forwa…

cs.LG2017★ 69 cited

Resurrecting the sigmoid in deep learning through dynamical isometry: theory and practice

Jeffrey Pennington, Samuel S. Schoenholz, Surya Ganguli

It is well known that the initialization of weights in deep neural networks can have a dramatic impact on learning speed. For example, ensuring the mean squared singular value of a…

cs.LG2017★ 3.8k cited

Neural Message Passing for Quantum Chemistry

Justin Gilmer, Samuel S. Schoenholz, Patrick F. Riley +2

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural ne…