P. Nugent

Euclid Collaboration, X. Xu, R. Chen et al.

We present an end-to-end, iterative pipeline for efficient identification of strong galaxy--galaxy lensing systems, applied to the Euclid Q1 imaging data. Starting from VIS catalogues, we reject point sources, apply a magnitude cut (I$_E$ $\leq$ 24) on deflectors, and run a pixel-level artefact/noise filter to build 96 $\times$ 96 pix cutouts; VIS+NISP colour composites are constructed with a VIS-anchored luminance scheme that preserves VIS morphology and NISP colour contrast. A VIS-only seed classifier supplies clear positives and typical impostors, from which we curate a morphology-balanced negative set and augment scarce positives. Among the six CNNs studied initially, a modified VGG16 (GlobalAveragePooling + 256/128 dense layers with the last nine layers trainable) performs best; the training set grows from 27 seed lenses (augmented to 1809) plus 2000 negatives to a colour dataset of 30,686 images. After three rounds of iterative fine-tuning, human grading of the top 4000 candidates ranked by the final model yields 441 Grade A/B candidate lensing systems, including 311 overlapping with the existing Q1 strong-lens catalogue, and 130 additional A/B candidates (9 As and 121 Bs) not previously reported. Independently, the model recovers 740 out of 905 (81.8%) candidate Q1 lenses within its top 20,000 predictions, considering off-centred samples. Candidates span I$_E$ $\simeq$ 17--24 AB mag (median 21.3 AB mag) and are redder in Y$_E$--H$_E$ than the parent population, consistent with massive early-type deflectors. Each training iteration required a week for a small team, and the approach easily scales to future Euclid releases; future work will calibrate the selection function via lens injection, extend recall through uncertainty-aware active learning, explore multi-scale or attention-based neural networks with fast post-hoc vetters that incorporate lens models into the classification.

Yulun Wu, Mikaela Cashman, Nicholas Choma et al.

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure -- this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.

Yosuke Oyama, Naoya Maruyama, Nikoli Dryden et al.

We present scalable hybrid-parallel algorithms for training large-scale 3D convolutional neural networks. Deep learning-based emerging scientific workflows often require model training with large, high-dimensional samples, which can make training much more costly and even infeasible due to excessive memory usage. We solve these challenges by extensively applying hybrid parallelism throughout the end-to-end training pipeline, including both computations and I/O. Our hybrid-parallel algorithm extends the standard data parallelism with spatial parallelism, which partitions a single sample in the spatial domain, realizing strong scaling beyond the mini-batch dimension with a larger aggregated memory capacity. We evaluate our proposed training algorithms with two challenging 3D CNNs, CosmoFlow and 3D U-Net. Our comprehensive performance studies show that good weak and strong scaling can be achieved for both networks using up 2K GPUs. More importantly, we enable training of CosmoFlow with much larger samples than previously possible, realizing an order-of-magnitude improvement in prediction accuracy.