Combining discrete probability distributions and combinatorial optimization problems with neural network components has numerous applications but poses several challenges. We propose Implicit Maximum Likelihood Estimation (I-MLE), a framework for end-to-end learning of models combining discrete exponential family distributions and differentiable neural components. I-MLE is widely applicable as it only requires the ability to compute the most probable states and does not rely on smooth relaxations. The framework encompasses several approaches such as perturbation-based implicit differentiation and recent methods to differentiate through black-box combinatorial solvers. We introduce a novel class of noise distributions for approximating marginals via perturb-and-MAP. Moreover, we show that I-MLE simplifies to maximum likelihood estimation when used in some recently studied learning settings that involve combinatorial solvers. Experiments on several datasets suggest that I-MLE is competitive with and often outperforms existing approaches which rely on problem-specific relaxations.

This paper presents a simple, self-supervised method for magnifying subtle motions in video: given an input video and a magnification factor, we manipulate the video such that its new optical flow is scaled by the desired amount. To train our model, we propose a loss function that estimates the optical flow of the generated video and penalizes how far if deviates from the given magnification factor. Thus, training involves differentiating through a pretrained optical flow network. Since our model is self-supervised, we can further improve its performance through test-time adaptation, by finetuning it on the input video. It can also be easily extended to magnify the motions of only user-selected objects. Our approach avoids the need for synthetic magnification datasets that have been used to train prior learning-based approaches.

Combining discrete probability distributions and combinatorial optimization problems with neural network components has numerous applications but poses several challenges. We propose Implicit Maximum Likelihood Estimation (I-MLE), a framework for end-to-end learning of models combining discrete exponential family distributions and differentiable neural components. I-MLE is widely applicable as it only requires the ability to compute the most probable states and does not rely on smooth relaxations. The framework encompasses several approaches such as perturbation-based implicit differentiation and recent methods to differentiate through black-box combinatorial solvers. We introduce a novel class of noise distributions for approximating marginals via perturb-and-MAP.

This paper presents a simple, self-supervised method for magnifying subtle motions in video: given an input video and a magnification factor, we manipulate the video such that its new optical flow is scaled by the desired amount. To train our model, we propose a loss function that estimates the optical flow of the generated video and penalizes how far if deviates from the given magnification factor. Thus, training involves differentiating through a pretrained optical flow network. Since our model is self-supervised, we can further improve its performance through test-time adaptation, by finetuning it on the input video. It can also be easily extended to magnify the motions of only user-selected objects. Our approach avoids the need for synthetic magnification datasets that have been used to train prior learning-based approaches.

Density Functional Theory (DFT) accurately predicts the quantum chemical properties of molecules, but scales as $O(N_{\text{electrons}}^3)$. Sch\"utt et al. (2019) successfully approximate DFT 1000x faster with Neural Networks (NN). Arguably, the biggest problem one faces when scaling to larger molecules is the cost of DFT labels. For example, it took years to create the PCQ dataset (Nakata & Shimazaki, 2017) on which subsequent NNs are trained within a week. DFT labels molecules by minimizing energy $E(\cdot )$ as a "loss function." We bypass dataset creation by directly training NNs with $E(\cdot )$ as a loss function. For comparison, Sch\"utt et al. (2019) spent 626 hours creating a dataset on which they trained their NN for 160h, for a total of 786h; our method achieves comparable performance within 31h.

Hi, I'm trying an architecture that is a sort of autoencoder, where the encoded representation is a string. In order to deal with differentiability issues, I'm not actually encoding it as a string, but as the softmax of the output of the encoder LSTM. Then, this tensor is fed into the decoder LSTM. However, I am noticing a huge difference (of the order of 10 3 or 10 4) between the grads calculated on the outputs of the decoder LSTM and the inputs during backpropagation. That is, it seems that the LSTM barely propagates back to the input sequence.