library
Learning Libraries of Subroutines for Neurally–Guided Bayesian Program Induction
Successful approaches to program induction require a hand-engineered domain-specific language (DSL), constraining the space of allowed programs and imparting prior knowledge of the domain. We contribute a program induction algorithm that learns a DSL while jointly training a neural network to efficiently search for programs in the learned DSL. We use our model to synthesize functions on lists, edit text, and solve symbolic regression problems, showing how the model learns a domain-specific library of program components for expressing solutions to problems in the domain.
Provably Correct Automatic Sub-Differentiation for Qualified Programs
The \emph{Cheap Gradient Principle}~\citep{Griewank:2008:EDP:1455489} --- the computational cost of computing a $d$-dimensional vector of partial derivatives of a scalar function is nearly the same (often within a factor of $5$) as that of simply computing the scalar function itself --- is of central importance in optimization; it allows us to quickly obtain (high-dimensional) gradients of scalar loss functions which are subsequently used in black box gradient-based optimization procedures. The current state of affairs is markedly different with regards to computing sub-derivatives: widely used ML libraries, including TensorFlow and PyTorch, do \emph{not} correctly compute (generalized) sub-derivatives even on simple differentiable examples. This work considers the question: is there a \emph{Cheap Sub-gradient Principle}? Our main result shows that, under certain restrictions on our library of non-smooth functions (standard in non-linear programming), provably correct generalized sub-derivatives can be computed at a computational cost that is within a (dimension-free) factor of $6$ of the cost of computing the scalar function itself.
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MassSpecGym: A benchmark for the discovery and identification of molecules Roman Bushuiev
Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym - the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data.
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