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Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use models of good generalization with transfer learning. This involves domain experts for designing source and target tasks whose features are shared. However, this approach has limitations: i). Difficulty in accurate design of source-target task pairs due to the large number of tasks, and ii). corresponding computational burden verifying many trials and errors of transfer learning design, thereby iii). constraining the potential of foundation modeling of multi-task molecular property prediction. We address the limitations of the manual design of transfer learning via data-driven bi-level optimization. The proposed method enables scalable multi-task transfer learning for molecular property prediction by automatically obtaining the optimal transfer ratios. Empirically, the proposed method improved the prediction performance of 40 molecular properties and accelerated training convergence.

A common practice in knowledge-grounded dialogue generation is to explicitly utilize intermediate steps (e.g., web-search, memory retrieval) with modular approaches. However, data for such steps are often inaccessible compared to those of dialogue responses as they are unobservable in an ordinary dialogue. To fill in the absence of these data, we develop a self-improving method to improve the generative performances of intermediate steps without the ground truth data. In particular, we propose a novel bootstrapping scheme with a guided prompt and a modified loss function to enhance the diversity of appropriate self-generated responses. Through experiments on various benchmark datasets, we empirically demonstrate that our method successfully leverages a self-improving mechanism in generating intermediate and final responses and improves the performances on the task of knowledge-grounded dialogue generation., Comment: This work has been submitted to the IEEE for possible publication

Episodic count has been widely used to design a simple yet effective intrinsic motivation for reinforcement learning with a sparse reward. However, the use of episodic count in a high-dimensional state space as well as over a long episode time requires a thorough state compression and fast hashing, which hinders rigorous exploitation of it in such hard and complex exploration environments. Moreover, the interference from task-irrelevant observations in the episodic count may cause its intrinsic motivation to overlook task-related important changes of states, and the novelty in an episodic manner can lead to repeatedly revisit the familiar states across episodes. In order to resolve these issues, in this paper, we propose a learnable hash-based episodic count, which we name LECO, that efficiently performs as a task-specific intrinsic reward in hard exploration problems. In particular, the proposed intrinsic reward consists of the episodic novelty and the task-specific modulation where the former employs a vector quantized variational autoencoder to automatically obtain the discrete state codes for fast counting while the latter regulates the episodic novelty by learning a modulator to optimize the task-specific extrinsic reward. The proposed LECO specifically enables the automatic transition from exploration to exploitation during reinforcement learning. We experimentally show that in contrast to the previous exploration methods LECO successfully solves hard exploration problems and also scales to large state spaces through the most difficult tasks in MiniGrid and DMLab environments., Comment: Accepted to NeurIPS 2022

In this report, we summarize the takeaways from the first NeurIPS 2021 NetHack Challenge. Participants were tasked with developing a program or agent that can win (i.e., 'ascend' in) the popular dungeon-crawler game of NetHack by interacting with the NetHack Learning Environment (NLE), a scalable, procedurally generated, and challenging Gym environment for reinforcement learning (RL). The challenge showcased community-driven progress in AI with many diverse approaches significantly beating the previously best results on NetHack. Furthermore, it served as a direct comparison between neural (e.g., deep RL) and symbolic AI, as well as hybrid systems, demonstrating that on NetHack symbolic bots currently outperform deep RL by a large margin. Lastly, no agent got close to winning the game, illustrating NetHack's suitability as a long-term benchmark for AI research., Comment: Under review at PMLR for the NeuRIPS 2021 Competition Workshop Track, 10 pages + 10 in appendices

Unsupervised representation learning has recently received lots of interest due to its powerful generalizability through effectively leveraging large-scale unlabeled data. There are two prevalent approaches for this, contrastive learning and generative pre-training, where the former learns representations from instance-wise discrimination tasks and the latter learns them from estimating the likelihood. These seemingly orthogonal approaches have their own strengths and weaknesses. Contrastive learning tends to extract semantic information and discards details irrelevant for classifying objects, making the representations effective for discriminative tasks while degrading robustness to out-of-distribution data. On the other hand, the generative pre-training directly estimates the data distribution, so the representations tend to be robust but not optimal for discriminative tasks. In this paper, we show that we could achieve the best of both worlds by a hybrid training scheme. Specifically, we demonstrated that a transformer-based encoder-decoder architecture trained with both contrastive and generative losses can learn highly discriminative and robust representations without hurting the generative performance. We extensively validate our approach on various tasks., Comment: 15 pages, 8 figures

Data augmentation has been actively studied for robust neural networks. Most of the recent data augmentation methods focus on augmenting datasets during the training phase. At the testing phase, simple transformations are still widely used for test-time augmentation. This paper proposes a novel instance-level test-time augmentation that efficiently selects suitable transformations for a test input. Our proposed method involves an auxiliary module to predict the loss of each possible transformation given the input. Then, the transformations having lower predicted losses are applied to the input. The network obtains the results by averaging the prediction results of augmented inputs. Experimental results on several image classification benchmarks show that the proposed instance-aware test-time augmentation improves the model's robustness against various corruptions., Comment: Accepted at NeurIPS 2020

A split-transform-merge strategy has been broadly used as an architectural constraint in convolutional neural networks for visual recognition tasks. It approximates sparsely connected networks by explicitly defining multiple branches to simultaneously learn representations with different visual concepts or properties. Dependencies or interactions between these representations are typically defined by dense and local operations, however, without any adaptiveness or high-level reasoning. In this work, we propose to exploit this strategy and combine it with our Visual Concept Reasoning Networks (VCRNet) to enable reasoning between high-level visual concepts. We associate each branch with a visual concept and derive a compact concept state by selecting a few local descriptors through an attention module. These concept states are then updated by graph-based interaction and used to adaptively modulate the local descriptors. We describe our proposed model by split-transform-attend-interact-modulate-merge stages, which are implemented by opting for a highly modularized architecture. Extensive experiments on visual recognition tasks such as image classification, semantic segmentation, object detection, scene recognition, and action recognition show that our proposed model, VCRNet, consistently improves the performance by increasing the number of parameters by less than 1%., Comment: Preprint