To apply federated learning to drug discovery we developed a novel platform in the context of European Innovative Medicines Initiative (IMI) project MELLODDY (grant n{\deg}831472), which was comprised of 10 pharmaceutical companies, academic research labs, large industrial companies and startups. The MELLODDY platform was the first industry-scale platform to enable the creation of a global federated model for drug discovery without sharing the confidential data sets of the individual partners. The federated model was trained on the platform by aggregating the gradients of all contributing partners in a cryptographic, secure way following each training iteration. The platform was deployed on an Amazon Web Services (AWS) multi-account architecture running Kubernetes clusters in private subnets. Organisationally, the roles of the different partners were codified as different rights and permissions on the platform and administrated in a decentralized way. The MELLODDY platform generated new scientific discoveries which are described in a companion paper.

培训强化学习者在多种环境中不断学习是一个具有挑战性的问题。缺乏可重复的实验和标准指标来比较不同的持续学习方法，这变得更加困难。为了解决这个问题，我们提出了Tella，这是一种测试和评估终身学习代理商的工具。Tella为终身学习代理提供了指定的，可重复的课程，同时记录详细数据进行评估和标准化分析。研究人员可以在各种学习环境中定义和分享自己的课程，或与DARPA终身学习机（L2M）计划创建的课程相抵触。

Here, we demonstrate how machine learning enables the prediction of comonomers reactivity ratios based on the molecular structure of monomers. We combined multi-task learning, multi-inputs, and Graph Attention Network to build a model capable of predicting reactivity ratios based on the monomers chemical structures.

Non-linear state-space models, also known as general hidden Markov models, are ubiquitous in statistical machine learning, being the most classical generative models for serial data and sequences in general. The particle-based, rapid incremental smoother PaRIS is a sequential Monte Carlo (SMC) technique allowing for efficient online approximation of expectations of additive functionals under the smoothing distribution in these models. Such expectations appear naturally in several learning contexts, such as likelihood estimation (MLE) and Markov score climbing (MSC). PARIS has linear computational complexity, limited memory requirements and comes with non-asymptotic bounds, convergence results and stability guarantees. Still, being based on self-normalised importance sampling, the PaRIS estimator is biased. Our first contribution is to design a novel additive smoothing algorithm, the Parisian particle Gibbs PPG sampler, which can be viewed as a PaRIS algorithm driven by conditional SMC moves, resulting in bias-reduced estimates of the targeted quantities. We substantiate the PPG algorithm with theoretical results, including new bounds on bias and variance as well as deviation inequalities. Our second contribution is to apply PPG in a learning framework, covering MLE and MSC as special examples. In this context, we establish, under standard assumptions, non-asymptotic bounds highlighting the value of bias reduction and the implicit Rao--Blackwellization of PPG. These are the first non-asymptotic results of this kind in this setting. We illustrate our theoretical results with numerical experiments supporting our claims.

While the capabilities of autonomous systems have been steadily improving in recent years, these systems still struggle to rapidly explore previously unknown environments without the aid of GPS-assisted navigation. The DARPA Subterranean (SubT) Challenge aimed to fast track the development of autonomous exploration systems by evaluating their performance in real-world underground search-and-rescue scenarios. Subterranean environments present a plethora of challenges for robotic systems, such as limited communications, complex topology, visually-degraded sensing, and harsh terrain. The presented solution enables long-term autonomy with minimal human supervision by combining a powerful and independent single-agent autonomy stack, with higher level mission management operating over a flexible mesh network. The autonomy suite deployed on quadruped and wheeled robots was fully independent, freeing the human supervision to loosely supervise the mission and make high-impact strategic decisions. We also discuss lessons learned from fielding our system at the SubT Final Event, relating to vehicle versatility, system adaptability, and re-configurable communications.

This paper introduces a novel algorithm, the Perturbed Proximal Preconditioned SPIDER algorithm (3P-SPIDER), designed to solve finite sum non-convex composite optimization. It is a stochastic Variable Metric Forward-Backward algorithm, which allows approximate preconditioned forward operator and uses a variable metric proximity operator as the backward operator; it also proposes a mini-batch strategy with variance reduction to address the finite sum setting. We show that 3P-SPIDER extends some Stochastic preconditioned Gradient Descent-based algorithms and some Incremental Expectation Maximization algorithms to composite optimization and to the case the forward operator can not be computed in closed form. We also provide an explicit control of convergence in expectation of 3P-SPIDER, and study its complexity in order to satisfy the epsilon-approximate stationary condition. Our results are the first to combine the composite non-convex optimization setting, a variance reduction technique to tackle the finite sum setting by using a minibatch strategy and, to allow deterministic or random approximations of the preconditioned forward operator. Finally, through an application to inference in a logistic regression model with random effects, we numerically compare 3P-SPIDER to other stochastic forward-backward algorithms and discuss the role of some design parameters of 3P-SPIDER.

Modern deep neural networks have achieved superhuman performance in tasks from image classification to game play. Surprisingly, these various complex systems with massive amounts of parameters exhibit the same remarkable structural properties in their last-layer features and classifiers across canonical datasets. This phenomenon is known as "Neural Collapse," and it was discovered empirically by Papyan et al. \cite{Papyan20}. Recent papers have theoretically shown the global solutions to the training network problem under a simplified "unconstrained feature model" exhibiting this phenomenon. We take a step further and prove the Neural Collapse occurrence for deep linear network for the popular mean squared error (MSE) and cross entropy (CE) loss. Furthermore, we extend our research to imbalanced data for MSE loss and present the first geometric analysis for Neural Collapse under this setting.

Machine Reading Comprehension has become one of the most advanced and popular research topics in the fields of Natural Language Processing in recent years. The classification of answerability questions is a relatively significant sub-task in machine reading comprehension; however, there haven't been many studies. Retro-Reader is one of the studies that has solved this problem effectively. However, the encoders of most traditional machine reading comprehension models in general and Retro-Reader, in particular, have not been able to exploit the contextual semantic information of the context completely. Inspired by SemBERT, we use semantic role labels from the SRL task to add semantics to pre-trained language models such as mBERT, XLM-R, PhoBERT. This experiment was conducted to compare the influence of semantics on the classification of answerability for the Vietnamese machine reading comprehension. Additionally, we hope this experiment will enhance the encoder for the Retro-Reader model's Sketchy Reading Module. The improved Retro-Reader model's encoder with semantics was first applied to the Vietnamese Machine Reading Comprehension task and obtained positive results.

RTE is a significant problem and is a reasonably active research community. The proposed research works on the approach to this problem are pretty diverse with many different directions. For Vietnamese, the RTE problem is moderately new, but this problem plays a vital role in natural language understanding systems. Currently, methods to solve this problem based on contextual word representation learning models have given outstanding results. However, Vietnamese is a semantically rich language. Therefore, in this paper, we want to present an experiment combining semantic word representation through the SRL task with context representation of BERT relative models for the RTE problem. The experimental results give conclusions about the influence and role of semantic representation on Vietnamese in understanding natural language. The experimental results show that the semantic-aware contextual representation model has about 1% higher performance than the model that does not incorporate semantic representation. In addition, the effects on the data domain in Vietnamese are also higher than those in English. This result also shows the positive influence of SRL on RTE problem in Vietnamese.

To the best of our knowledge, this paper made the first attempt to answer whether word segmentation is necessary for Vietnamese sentiment classification. To do this, we presented five pre-trained monolingual S4- based language models for Vietnamese, including one model without word segmentation, and four models using RDRsegmenter, uitnlp, pyvi, or underthesea toolkits in the pre-processing data phase. According to comprehensive experimental results on two corpora, including the VLSP2016-SA corpus of technical article reviews from the news and social media and the UIT-VSFC corpus of the educational survey, we have two suggestions. Firstly, using traditional classifiers like Naive Bayes or Support Vector Machines, word segmentation maybe not be necessary for the Vietnamese sentiment classification corpus, which comes from the social domain. Secondly, word segmentation is necessary for Vietnamese sentiment classification when word segmentation is used before using the BPE method and feeding into the deep learning model. In this way, the RDRsegmenter is the stable toolkit for word segmentation among the uitnlp, pyvi, and underthesea toolkits.