The introduction of Transformers in 2017 reshaped the landscape of deep learning. Originally proposed for sequence modelling, Transformers have since achieved widespread success across various domains. However, the scalability limitations of Transformers - particularly with respect to sequence length - have sparked renewed interest in novel recurrent models that are parallelizable during training, offer comparable performance, and scale more effectively. In this work, we revisit sequence modelling from a historical perspective, focusing on Recurrent Neural Networks (RNNs), which dominated the field for two decades before the rise of Transformers. Specifically, we examine LSTMs (1997) and GRUs (2014). We demonstrate that by simplifying these models, we can derive minimal versions (minLSTMs and minGRUs) that (1) use fewer parameters than their traditional counterparts, (2) are fully parallelizable during training, and (3) achieve surprisingly competitive performance on a range of tasks, rivalling recent models including Transformers.

Amortized inference is the task of training a parametric model, such as a neural network, to approximate a distribution with a given unnormalized density where exact sampling is intractable. When sampling is implemented as a sequential decision-making process, reinforcement learning (RL) methods, such as generative flow networks, can be used to train the sampling policy. Off-policy RL training facilitates the discovery of diverse, high-reward candidates, but existing methods still face challenges in efficient exploration. We propose to use an adaptive training distribution (the Teacher) to guide the training of the primary amortized sampler (the Student) by prioritizing high-loss regions. The Teacher, an auxiliary behavior model, is trained to sample high-error regions of the Student and can generalize across unexplored modes, thereby enhancing mode coverage by providing an efficient training curriculum. We validate the effectiveness of this approach in a synthetic environment designed to present an exploration challenge, two diffusion-based sampling tasks, and four biochemical discovery tasks demonstrating its ability to improve sample efficiency and mode coverage.

The advent of Transformers marked a significant breakthrough in sequence modelling, providing a highly performant architecture capable of leveraging GPU parallelism. However, Transformers are computationally expensive at inference time, limiting their applications, particularly in low-resource settings (e.g., mobile and embedded devices). Addressing this, we (1) begin by showing that attention can be viewed as a special Recurrent Neural Network (RNN) with the ability to compute its \textit{many-to-one} RNN output efficiently. We then (2) show that popular attention-based models such as Transformers can be viewed as RNN variants. However, unlike traditional RNNs (e.g., LSTMs), these models cannot be updated efficiently with new tokens, an important property in sequence modelling. Tackling this, we (3) introduce a new efficient method of computing attention's \textit{many-to-many} RNN output based on the parallel prefix scan algorithm. Building on the new attention formulation, we (4) introduce \textbf{Aaren}, an attention-based module that can not only (i) be trained in parallel (like Transformers) but also (ii) be updated efficiently with new tokens, requiring only constant memory for inferences (like traditional RNNs). Empirically, we show Aarens achieve comparable performance to Transformers on $38$ datasets spread across four popular sequential problem settings: reinforcement learning, event forecasting, time series classification, and time series forecasting tasks while being more time and memory-efficient.

Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a significant challenge. We introduce LambdaZero, a generative active learning approach to search for synthesizable molecules. Powered by deep reinforcement learning, LambdaZero learns to search over the vast space of molecules to discover candidates with a desired property. We apply LambdaZero with molecular docking to design novel small molecules that inhibit the enzyme soluble Epoxide Hydrolase 2 (sEH), while enforcing constraints on synthesizability and drug-likeliness. LambdaZero provides an exponential speedup in terms of the number of calls to the expensive molecular docking oracle, and LambdaZero de novo designed molecules reach docking scores that would otherwise require the virtual screening of a hundred billion molecules. Importantly, LambdaZero discovers novel scaffolds of synthesizable, drug-like inhibitors for sEH. In in vitro experimental validation, a series of ligands from a generated quinazoline-based scaffold were synthesized, and the lead inhibitor N-(4,6-di(pyrrolidin-1-yl)quinazolin-2-yl)-N-methylbenzamide (UM0152893) displayed sub-micromolar enzyme inhibition of sEH.

Neural Processes (NPs) are popular meta-learning methods for efficiently modelling predictive uncertainty. Recent state-of-the-art methods, however, leverage expensive attention mechanisms, limiting their applications, particularly in low-resource settings. In this work, we propose Constant Memory Attention Block (CMAB), a novel general-purpose attention block that (1) is permutation invariant, (2) computes its output in constant memory, and (3) performs updates in constant computation. Building on CMAB, we propose Constant Memory Attentive Neural Processes (CMANPs), an NP variant which only requires \textbf{constant} memory. Empirically, we show CMANPs achieve state-of-the-art results on popular NP benchmarks (meta-regression and image completion) while being significantly more memory efficient than prior methods.

Cross Attention is a popular method for retrieving information from a set of context tokens for making predictions. At inference time, for each prediction, Cross Attention scans the full set of $\mathcal{O}(N)$ tokens. In practice, however, often only a small subset of tokens are required for good performance. Methods such as Perceiver IO are cheap at inference as they distill the information to a smaller-sized set of latent tokens $L < N$ on which cross attention is then applied, resulting in only $\mathcal{O}(L)$ complexity. However, in practice, as the number of input tokens and the amount of information to distill increases, the number of latent tokens needed also increases significantly. In this work, we propose Tree Cross Attention (TCA) - a module based on Cross Attention that only retrieves information from a logarithmic $\mathcal{O}(\log(N))$ number of tokens for performing inference. TCA organizes the data in a tree structure and performs a tree search at inference time to retrieve the relevant tokens for prediction. Leveraging TCA, we introduce ReTreever, a flexible architecture for token-efficient inference. We show empirically that Tree Cross Attention (TCA) performs comparable to Cross Attention across various classification and uncertainty regression tasks while being significantly more token-efficient. Furthermore, we compare ReTreever against Perceiver IO, showing significant gains while using the same number of tokens for inference.

Modern foundation model architectures rely on attention mechanisms to effectively capture context. However, these methods require linear or quadratic memory in terms of the number of inputs/datapoints, limiting their applicability in low-compute domains. In this work, we propose Constant Memory Attention Block (CMAB), a novel general-purpose attention block that computes its output in constant memory and performs updates in constant computation. Highlighting CMABs efficacy, we introduce methods for Neural Processes and Temporal Point Processes. Empirically, we show our proposed methods achieve results competitive with state-of-the-art while being significantly more memory efficient.

Neural Processes (NPs) are popular methods in meta-learning that can estimate predictive uncertainty on target datapoints by conditioning on a context dataset. Previous state-of-the-art method Transformer Neural Processes (TNPs) achieve strong performance but require quadratic computation with respect to the number of context datapoints, significantly limiting its scalability. Conversely, existing sub-quadratic NP variants perform significantly worse than that of TNPs. Tackling this issue, we propose Latent Bottlenecked Attentive Neural Processes (LBANPs), a new computationally efficient sub-quadratic NP variant, that has a querying computational complexity independent of the number of context datapoints. The model encodes the context dataset into a constant number of latent vectors on which self-attention is performed. We empirically show that LBANPs achieve results competitive with the state-of-the-art on meta-regression, image completion, and contextual multi-armed bandits. We demonstrate that LBANPs can trade-off the computational cost and performance according to the number of latent vectors. Finally, we show LBANPs can scale beyond existing attention-based NP variants to larger dataset settings. Meta-learning aims to learn a model that can adapt quickly and computationally efficiently to new tasks. Neural Processes (NPs) are a popular method in meta-learning that models a conditional distribution of the prediction of a target datapoint given a set of labelled (context) datapoints, providing uncertainty estimates. NP variants (Garnelo et al., 2018a; Gordon et al., 2019; Kim et al., 2019) adapt via a conditioning step in which they compute embeddings representative of the context dataset. NPs can be divided into two categories: (1) computationally efficient (sub-quadratic complexity) but poor performance and (2) computationally expensive (quadratic complexity) but good performance.

We tackle the problem of Selective Classification where the objective is to achieve the best performance on a predetermined ratio (coverage) of the dataset. Recent state-of-the-art selective methods come with architectural changes either via introducing a separate selection head or an extra abstention logit. In this paper, we challenge the aforementioned methods. The results suggest that the superior performance of state-of-the-art methods is owed to training a more generalizable classifier rather than their proposed selection mechanisms. We argue that the best performing selection mechanism should instead be rooted in the classifier itself. Our proposed selection strategy uses the classification scores and achieves better results by a significant margin, consistently, across all coverages and all datasets, without any added compute cost. Furthermore, inspired by semi-supervised learning, we propose an entropy-based regularizer that improves the performance of selective classification methods. Our proposed selection mechanism with the proposed entropy-based regularizer achieves new state-of-the-art results. A model's ability to abstain from a decision when lacking confidence is essential in mission-critical applications. This is known as the Selective Prediction problem setting. The abstained and uncertain samples can be flagged and passed to a human expert for manual assessment, which, in turn, can improve the re-training process. This is crucial in problem settings where confidence is critical or an incorrect prediction can have significant consequences such as in the financial, medical, or autonomous driving domains. Several papers have tried to address this problem by estimating the uncertainty in the prediction.

Meta-learning is a powerful tool for learning policies that can adapt efficiently when deployed in new tasks. If however the meta-training tasks have sparse rewards, the need for exploration during meta-training is exacerbated given that the agent has to explore and learn across many tasks. We show that current meta-learning methods can fail catastrophically in such environments. To address this problem, we propose HyperX, a novel method for meta-learning in sparse reward tasks. Using novel reward bonuses for meta-training, we incentivise the agent to explore in approximate hyper-state space, i.e., the joint state and approximate belief space, where the beliefs are over tasks. We show empirically that these bonuses allow an agent to successfully learn to solve sparse reward tasks where existing meta-learning methods fail.