Marko Vasic

Marko Vasic, Cameron Chalk, Austin Luchsinger et al.

Embedding computation in biochemical environments incompatible with traditional electronics is expected to have wide-ranging impact in synthetic biology, medicine, nanofabrication and other fields. Natural biochemical systems are typically modeled by chemical reaction networks (CRNs), and CRNs can be used as a specification language for synthetic chemical computation. In this paper, we identify a class of CRNs called non-competitive (NC) whose equilibria are absolutely robust to reaction rates and kinetic rate law, because their behavior is captured solely by their stoichiometric structure. Unlike prior work on rate-independent CRNs, checking non-competition and using it as a design criterion is easy and promises robust output. We also present a technique to program NC-CRNs using well-founded deep learning methods, showing a translation procedure from rectified linear unit (ReLU) neural networks to NC-CRNs. In the case of binary weight ReLU networks, our translation procedure is surprisingly tight in the sense that a single bimolecular reaction corresponds to a single ReLU node and vice versa. This compactness argues that neural networks may be a fitting paradigm for programming rate-independent chemical computation. As proof of principle, we demonstrate our scheme with numerical simulations of CRNs translated from neural networks trained on traditional machine learning datasets (IRIS and MNIST), as well as tasks better aligned with potential biological applications including virus detection and spatial pattern formation.

Marko Vasic, Cameron Chalk, Sarfraz Khurshid et al.

Embedding computation in molecular contexts incompatible with traditional electronics is expected to have wide ranging impact in synthetic biology, medicine, nanofabrication and other fields. A key remaining challenge lies in developing programming paradigms for molecular computation that are well-aligned with the underlying chemical hardware and do not attempt to shoehorn ill-fitting electronics paradigms. We discover a surprisingly tight connection between a popular class of neural networks (binary-weight ReLU aka BinaryConnect) and a class of coupled chemical reactions that are absolutely robust to reaction rates. The robustness of rate-independent chemical computation makes it a promising target for bioengineering implementation. We show how a BinaryConnect neural network trained in silico using well-founded deep learning optimization techniques, can be compiled to an equivalent chemical reaction network, providing a novel molecular programming paradigm. We illustrate such translation on the paradigmatic IRIS and MNIST datasets. Toward intended applications of chemical computation, we further use our method to generate a chemical reaction network that can discriminate between different virus types based on gene expression levels. Our work sets the stage for rich knowledge transfer between neural network and molecular programming communities.

Muhammad Usman, Wenxi Wang, Kaiyuan Wang et al.

This paper introduces the MCML approach for empirically studying the learnability of relational properties that can be expressed in the well-known software design language Alloy. A key novelty of MCML is quantification of the performance of and semantic differences among trained machine learning (ML) models, specifically decision trees, with respect to entire (bounded) input spaces, and not just for given training and test datasets (as is the common practice). MCML reduces the quantification problems to the classic complexity theory problem of model counting, and employs state-of-the-art model counters. The results show that relatively simple ML models can achieve surprisingly high performance (accuracy and F1-score) when evaluated in the common setting of using training and test datasets - even when the training dataset is much smaller than the test dataset - indicating the seeming simplicity of learning relational properties. However, MCML metrics based on model counting show that the performance can degrade substantially when tested against the entire (bounded) input space, indicating the high complexity of precisely learning these properties, and the usefulness of model counting in quantifying the true performance.

Marko Vasic, Andrija Petrovic, Kaiyuan Wang et al.

Rapid advancements in deep learning have led to many recent breakthroughs. While deep learning models achieve superior performance, often statistically better than humans, their adoption into safety-critical settings, such as healthcare or self-driving cars is hindered by their inability to provide safety guarantees or to expose the inner workings of the model in a human understandable form. We present MoËT, a novel model based on Mixture of Experts, consisting of decision tree experts and a generalized linear model gating function. Thanks to such gating function the model is more expressive than the standard decision tree. To support non-differentiable decision trees as experts, we formulate a novel training procedure. In addition, we introduce a hard thresholding version, MoËTH, in which predictions are made solely by a single expert chosen via the gating function. Thanks to that property, MoËTH allows each prediction to be easily decomposed into a set of logical rules in a form which can be easily verified. While MoËT is a general use model, we illustrate its power in the reinforcement learning setting. By training MoËT models using an imitation learning procedure on deep RL agents we outperform the previous state-of-the-art technique based on decision trees while preserving the verifiability of the models. Moreover, we show that MoËT can also be used in real-world supervised problems on which it outperforms other verifiable machine learning models.

Marko Vasic, Aditya Kanade, Petros Maniatis et al.

Due to its potential to improve programmer productivity and software quality, automated program repair has been an active topic of research. Newer techniques harness neural networks to learn directly from examples of buggy programs and their fixes. In this work, we consider a recently identified class of bugs called variable-misuse bugs. The state-of-the-art solution for variable misuse enumerates potential fixes for all possible bug locations in a program, before selecting the best prediction. We show that it is beneficial to train a model that jointly and directly localizes and repairs variable-misuse bugs. We present multi-headed pointer networks for this purpose, with one head each for localization and repair. The experimental results show that the joint model significantly outperforms an enumerative solution that uses a pointer based model for repair alone.