Consistent Accelerated Inference via Confident Adaptive Transformers

We develop a novel approach for confidently accelerating inference in the large and expensive multilayer Transformers that are now ubiquitous in natural language processing (NLP). Amortized or approximate computational methods increase efficiency, but can come with unpredictable performance costs. In this work, we present CATs -- Confident Adaptive Transformers -- in which we simultaneously increase computational efficiency, while guaranteeing a specifiable degree of consistency with the original model with high confidence. Our method trains additional prediction heads on top of intermediate layers, and dynamically decides when to stop allocating computational effort to each input using a meta consistency classifier. To calibrate our early prediction stopping rule, we formulate a unique extension of conformal prediction. We demonstrate the effectiveness of this approach on four classification and regression tasks.

Few-shot Conformal Prediction with Auxiliary Tasks

We develop a novel approach to conformal prediction when the target task has limited data available for training. Conformal prediction identifies a small set of promising output candidates in place of a single prediction, with guarantees that the set contains the correct answer with high probability. When training data is limited, however, the predicted set can easily become unusably large. In this work, we obtain substantially tighter prediction sets while maintaining desirable marginal guarantees by casting conformal prediction as a meta-learning paradigm over exchangeable collections of auxiliary tasks. Our conformalization algorithm is simple, fast, and agnostic to the choice of underlying model, learning algorithm, or dataset. We demonstrate the effectiveness of this approach across a number of few-shot classification and regression tasks in natural language processing, computer vision, and computational chemistry for drug discovery.

Efficient Conformal Prediction via Cascaded Inference with Expanded Admission

In this paper, we present a novel approach for conformal prediction (CP), in which we aim to identify a set of promising prediction candidates -- in place of a single prediction. This set is guaranteed to contain a correct answer with high probability, and is well-suited for many open-ended classification tasks. In the standard CP paradigm, the predicted set can often be unusably large and also costly to obtain. This is particularly pervasive in settings where the correct answer is not unique, and the number of total possible answers is high. We first expand the CP correctness criterion to allow for additional, inferred admissible answers, which can substantially reduce the size of the predicted set while still providing valid performance guarantees. Second, we amortize costs by conformalizing prediction cascades, in which we aggressively prune implausible labels early on by using progressively stronger classifiers -- again, while still providing valid performance guarantees. We demonstrate the empirical effectiveness of our approach for multiple applications in natural language processing and computational chemistry for drug discovery.

Hierarchical Graph-to-Graph Translation for Molecules

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on graph-to-graph translation methods for molecular optimization. In particular, we realize coherent multi-resolution representations by interweaving the encoding of substructure components with the atom-level encoding of the original molecular graph. Moreover, our graph decoder is fully autoregressive, and interleaves each step of adding a new substructure with the process of resolving its attachment to the emerging molecule. We evaluate our model on multiple molecular optimization tasks and show that our model significantly outperforms previous state-of-the-art baselines.

Strategic Prediction with Latent Aggregative Games

We introduce a new class of context dependent, incomplete information games to serve as structured prediction models for settings with significant strategic interactions. Our games map the input context to outcomes by first condensing the input into private player types that specify the utilities, weighted interactions, as well as the initial strategies for the players. The game is played over multiple rounds where players respond to weighted aggregates of their neighbors strategies. The predicted output from the model is a mixed strategy profile (a near-Nash equilibrium) and each observation is thought of as a sample from this strategy profile. We introduce two new aggregator paradigms with provably convergent game dynamics, and characterize the conditions under which our games are identifiable from data. Our games can be parameterized in a transferable manner so that the sets of players can change from one game to another. We demonstrate empirically that our games as models can recover meaningful strategic interactions from real voting data.

Direct Optimization through $arg max$ for Discrete Variational Auto-Encoder

Reparameterization of variational auto-encoders with continuous random variables is an effective method for reducing the variance of their gradient estimates. In the discrete case, one can perform reparametrization using the Gumbel-Max trick, but the resulting objective relies on an $arg max$ operation and is non-differentiable. In contrast to previous works which resort to softmax-based relaxations, we propose to optimize it directly by applying the direct loss minimization approach. Our proposal extends naturally to structured discrete latent variable models when evaluating the $arg max$ operation is tractable. We demonstrate empirically the effectiveness of the direct loss minimization technique in variational autoencoders with both unstructured and structured discrete latent variables.