Derivatives, mostly in the form of gradients and Hessians, are ubiquitous in machine learning. Automatic differentiation (AD), also called algorithmic differentiation or simply "autodiff", is a family of techniques similar to but more general than backpropagation for efficiently and accurately evaluating derivatives of numeric functions expressed as computer programs. AD is a small but established field with applications in areas including computational fluid dynamics, atmospheric sciences, and engineering design optimization. Until very recently, the fields of machine learning and AD have largely been unaware of each other and, in some cases, have independently discovered each other's results. Despite its relevance, general-purpose AD has been missing from the machine learning toolbox, a situation slowly changing with its ongoing adoption under the names "dynamic computational graphs" and "differentiable programming". We survey the intersection of AD and machine learning, cover applications where AD has direct relevance, and address the main implementation techniques. By precisely defining the main differentiation techniques and their interrelationships, we aim to bring clarity to the usage of the terms "autodiff", "automatic differentiation", and "symbolic differentiation" as these are encountered more and more in machine learning settings.

Many scientific domains gather sufficient labels to train machine algorithms through human-in-the-loop techniques provided by the Zooniverse.org citizen science platform. As the range of projects, task types and data rates increase, acceleration of model training is of paramount concern to focus volunteer effort where most needed. The application of Transfer Learning (TL) between Zooniverse projects holds promise as a solution. However, understanding the effectiveness of TL approaches that pretrain on large-scale generic image sets vs. images with similar characteristics possibly from similar tasks is an open challenge. We apply a generative segmentation model on two Zooniverse project-based data sets: (1) to identify fat droplets in liver cells (FatChecker; FC) and (2) the identification of kelp beds in satellite images (Floating Forests; FF) through transfer learning from the first project. We compare and contrast its performance with a TL model based on the COCO image set, and subsequently with baseline counterparts. We find that both the FC and COCO TL models perform better than the baseline cases when using >75% of the original training sample size. The COCO-based TL model generally performs better than the FC-based one, likely due to its generalized features. Our investigations provide important insights into usage of TL approaches on multi-domain data hosted across different Zooniverse projects, enabling future projects to accelerate task completion.

机器学习和临床研究社区利用现实世界数据（RWD）的方法，包括电子健康记录中捕获的数据（EHR）截然不同。虽然临床研究人员谨慎使用RWD进行临床研究，但用于医疗团队的ML会消费公共数据集，并以最少的审查来开发新算法。这项研究通过开发和验证ML-DQA来弥合这一差距，ML-DQA是基于RWD最佳实践的数据质量保证框架。 ML-DQA框架适用于两个地理位置的五个ML项目，分别是不同的医疗状况和不同的人群。在这五个项目中，共收集了247,536名患者的RWD，共有2,999项质量检查和24份质量报告。出现了五种可推广的实践：所有项目都使用类似的方法来分组冗余数据元素表示；所有项目都使用自动实用程序来构建诊断和药物数据元素；所有项目都使用了一个共同的基于规则的转换库；所有项目都使用统一的方法将数据质量检查分配给数据元素；所有项目都使用类似的临床裁决方法。包括临床医生，数据科学家和受训者在内的平均有5.8个人参与每个项目实施ML-DQA，每个项目平均进行了23.4个数据元素。这项研究证明了ML-DQA在医疗项目中的重要性作用，并为团队提供了开展这些基本活动的框架。

The task of reconstructing 3D human motion has wideranging applications. The gold standard Motion capture (MoCap) systems are accurate but inaccessible to the general public due to their cost, hardware and space constraints. In contrast, monocular human mesh recovery (HMR) methods are much more accessible than MoCap as they take single-view videos as inputs. Replacing the multi-view Mo- Cap systems with a monocular HMR method would break the current barriers to collecting accurate 3D motion thus making exciting applications like motion analysis and motiondriven animation accessible to the general public. However, performance of existing HMR methods degrade when the video contains challenging and dynamic motion that is not in existing MoCap datasets used for training. This reduces its appeal as dynamic motion is frequently the target in 3D motion recovery in the aforementioned applications. Our study aims to bridge the gap between monocular HMR and multi-view MoCap systems by leveraging information shared across multiple video instances of the same action. We introduce the Neural Motion (NeMo) field. It is optimized to represent the underlying 3D motions across a set of videos of the same action. Empirically, we show that NeMo can recover 3D motion in sports using videos from the Penn Action dataset, where NeMo outperforms existing HMR methods in terms of 2D keypoint detection. To further validate NeMo using 3D metrics, we collected a small MoCap dataset mimicking actions in Penn Action,and show that NeMo achieves better 3D reconstruction compared to various baselines.

We propose AnyTOD, an end-to-end task-oriented dialog (TOD) system with zero-shot capability for unseen tasks. We view TOD as a program executed by a language model (LM), where program logic and ontology is provided by a designer in the form of a schema. To enable generalization onto unseen schemas and programs without prior training, AnyTOD adopts a neuro-symbolic approach. A neural LM keeps track of events that occur during a conversation, and a symbolic program implementing the dialog policy is executed to recommend next actions AnyTOD should take. This approach drastically reduces data annotation and model training requirements, addressing a long-standing challenge in TOD research: rapidly adapting a TOD system to unseen tasks and domains. We demonstrate state-of-the-art results on the STAR and ABCD benchmarks, as well as AnyTOD's strong zero-shot transfer capability in low-resource settings. In addition, we release STARv2, an updated version of the STAR dataset with richer data annotations, for benchmarking zero-shot end-to-end TOD models.

A long-standing goal of machine-learning-based protein engineering is to accelerate the discovery of novel mutations that improve the function of a known protein. We introduce a sampling framework for evolving proteins in silico that supports mixing and matching a variety of unsupervised models, such as protein language models, and supervised models that predict protein function from sequence. By composing these models, we aim to improve our ability to evaluate unseen mutations and constrain search to regions of sequence space likely to contain functional proteins. Our framework achieves this without any model fine-tuning or re-training by constructing a product of experts distribution directly in discrete protein space. Instead of resorting to brute force search or random sampling, which is typical of classic directed evolution, we introduce a fast MCMC sampler that uses gradients to propose promising mutations. We conduct in silico directed evolution experiments on wide fitness landscapes and across a range of different pre-trained unsupervised models, including a 650M parameter protein language model. Our results demonstrate an ability to efficiently discover variants with high evolutionary likelihood as well as estimated activity multiple mutations away from a wild type protein, suggesting our sampler provides a practical and effective new paradigm for machine-learning-based protein engineering.

Most research on task oriented dialog modeling is based on written text input. However, users interact with practical dialog systems often using speech as input. Typically, systems convert speech into text using an Automatic Speech Recognition (ASR) system, introducing errors. Furthermore, these systems do not address the differences in written and spoken language. The research on this topic is stymied by the lack of a public corpus. Motivated by these considerations, our goal in hosting the speech-aware dialog state tracking challenge was to create a public corpus or task which can be used to investigate the performance gap between the written and spoken forms of input, develop models that could alleviate this gap, and establish whether Text-to-Speech-based (TTS) systems is a reasonable surrogate to the more-labor intensive human data collection. We created three spoken versions of the popular written-domain MultiWoz task -- (a) TTS-Verbatim: written user inputs were converted into speech waveforms using a TTS system, (b) Human-Verbatim: humans spoke the user inputs verbatim, and (c) Human-paraphrased: humans paraphrased the user inputs. Additionally, we provided different forms of ASR output to encourage wider participation from teams that may not have access to state-of-the-art ASR systems. These included ASR transcripts, word time stamps, and latent representations of the audio (audio encoder outputs). In this paper, we describe the corpus, report results from participating teams, provide preliminary analyses of their results, and summarize the current state-of-the-art in this domain.

As AI systems become more capable, we would like to enlist their help to supervise other AIs. We experiment with methods for training a harmless AI assistant through self-improvement, without any human labels identifying harmful outputs. The only human oversight is provided through a list of rules or principles, and so we refer to the method as 'Constitutional AI'. The process involves both a supervised learning and a reinforcement learning phase. In the supervised phase we sample from an initial model, then generate self-critiques and revisions, and then finetune the original model on revised responses. In the RL phase, we sample from the finetuned model, use a model to evaluate which of the two samples is better, and then train a preference model from this dataset of AI preferences. We then train with RL using the preference model as the reward signal, i.e. we use 'RL from AI Feedback' (RLAIF). As a result we are able to train a harmless but non-evasive AI assistant that engages with harmful queries by explaining its objections to them. Both the SL and RL methods can leverage chain-of-thought style reasoning to improve the human-judged performance and transparency of AI decision making. These methods make it possible to control AI behavior more precisely and with far fewer human labels.

Detection Transformer (DETR) directly transforms queries to unique objects by using one-to-one bipartite matching during training and enables end-to-end object detection. Recently, these models have surpassed traditional detectors on COCO with undeniable elegance. However, they differ from traditional detectors in multiple designs, including model architecture and training schedules, and thus the effectiveness of one-to-one matching is not fully understood. In this work, we conduct a strict comparison between the one-to-one Hungarian matching in DETRs and the one-to-many label assignments in traditional detectors with non-maximum supervision (NMS). Surprisingly, we observe one-to-many assignments with NMS consistently outperform standard one-to-one matching under the same setting, with a significant gain of up to 2.5 mAP. Our detector that trains Deformable-DETR with traditional IoU-based label assignment achieved 50.2 COCO mAP within 12 epochs (1x schedule) with ResNet50 backbone, outperforming all existing traditional or transformer-based detectors in this setting. On multiple datasets, schedules, and architectures, we consistently show bipartite matching is unnecessary for performant detection transformers. Furthermore, we attribute the success of detection transformers to their expressive transformer architecture. Code is available at https://github.com/jozhang97/DETA.

Noninvasive X-ray imaging of nanoscale three-dimensional objects, e.g. integrated circuits (ICs), generally requires two types of scanning: ptychographic, which is translational and returns estimates of complex electromagnetic field through ICs; and tomographic scanning, which collects complex field projections from multiple angles. Here, we present Attentional Ptycho-Tomography (APT), an approach trained to provide accurate reconstructions of ICs despite incomplete measurements, using a dramatically reduced amount of angular scanning. Training process includes regularizing priors based on typical IC patterns and the physics of X-ray propagation. We demonstrate that APT with 12-time reduced angles achieves fidelity comparable to the gold standard with the original set of angles. With the same set of reduced angles, APT also outperforms baseline reconstruction methods. In our experiments, APT achieves 108-time aggregate reduction in data acquisition and computation without compromising quality. We expect our physics-assisted machine learning framework could also be applied to other branches of nanoscale imaging.