Navigating the vast chemical space of druggable compounds is a formidable challenge in drug discovery, where generative models are increasingly employed to identify viable candidates. Conditional 3D structure-based drug design (3D-SBDD) models, which take into account complex three-dimensional interactions and molecular geometries, are particularly promising. Scaffold hopping is an efficient strategy that facilitates the identification of similar active compounds by strategically modifying the core structure of molecules, effectively narrowing the wide chemical space and enhancing the discovery of drug-like products. However, the practical application of 3D-SBDD generative models is hampered by their slow processing speeds. To address this bottleneck, we introduce TurboHopp, an accelerated pocket-conditioned 3D scaffold hopping model that merges the strategic effectiveness of traditional scaffold hopping with rapid generation capabilities of consistency models. This synergy not only enhances efficiency but also significantly boosts generation speeds, achieving up to 30 times faster inference speed as well as superior generation quality compared to existing diffusion-based models, establishing TurboHopp as a powerful tool in drug discovery.

Multi-Agent Reinforcement Learning (MARL) struggles with sample inefficiency and poor generalization [1]. These challenges are partially due to a lack of structure or inductive bias in the neural networks typically used in learning the policy. One such form of structure that is commonly observed in multi-agent scenarios is symmetry. The field of Geometric Deep Learning has developed Equivariant Graph Neural Networks (EGNN) that are equivariant (or symmetric) to rotations, translations, and reflections of nodes. Incorporating equivariance has been shown to improve learning efficiency and decrease error [2]. In this paper, we demonstrate that EGNNs improve the sample efficiency and generalization in MARL.

A cursory reading of the literature suggests that we have made a lot of progress in designing effective adversarial defenses for Graph Neural Networks (GNNs). Yet, the standard methodology has a serious flaw - virtually all of the defenses are evaluated against non-adaptive attacks leading to overly optimistic robustness estimates. We perform a thorough robustness analysis of 7 of the most popular defenses spanning the entire spectrum of strategies, i.e., aimed at improving the graph, the architecture, or the training. The results are sobering - most defenses show no or only marginal improvement compared to an undefended baseline. We advocate using custom adaptive attacks as a gold standard and we outline the lessons we learned from successfully designing such attacks. Moreover, our diverse collection of perturbed graphs forms a (black-box) unit test offering a first glance at a model's robustness.

One of the key reasons for the high sample complexity in reinforcement learning (RL) is the inability to transfer knowledge from one task to another. In standard multi-task RL settings, low-reward data collected while trying to solve one task provides little to no signal for solving that particular task and is hence effectively wasted. However, we argue that this data, which is uninformative for one task, is likely a rich source of information for other tasks. To leverage this insight and efficiently reuse data, we present Generalized Hindsight: an approximate inverse reinforcement learning technique for relabeling behaviors with the right tasks. Intuitively, given a behavior generated under one task, Generalized Hindsight returns a different task that the behavior is better suited for. Then, the behavior is relabeled with this new task before being used by an off-policy RL optimizer. Compared to standard relabeling techniques, Generalized Hindsight provides a substantially more efficient re-use of samples, which we empirically demonstrate on a suite of multi-task navigation and manipulation tasks.

Large language models (LLMs) targeting different deployment scales and sizes are currently produced by training each variant from scratch; this is extremely compute-intensive. In this paper, we investigate if pruning an existing LLM and then re-training it with a fraction (<3%) of the original training data can be a suitable alternative to repeated, full retraining. To this end, we develop a set of practical and effective compression best practices for LLMs that combine depth, width, attention and MLP pruning with knowledge distillation-based retraining; we arrive at these best practices through a detailed empirical exploration of pruning strategies for each axis, methods to combine axes, distillation strategies, and search techniques for arriving at optimal compressed architectures. We use this guide to compress the Nemotron-4 family of LLMs by a factor of 2-4, and compare their performance to similarly-sized models on a variety of language modeling tasks. Deriving 8B and 4B models from an already pretrained 15B model using our approach requires up to 40 fewer training tokens per model compared to training from scratch; this results in compute cost savings of 1.8 for training the full model family (15B, 8B, and 4B).

Recent advancements utilizing large-scale video data for learning video generation models demonstrate significant potential in understanding complex physical dynamics. It suggests the feasibility of leveraging diverse robot trajectory data to develop a unified, dynamics-aware model to enhance robot manipulation. However, given the relatively small amount of available robot data, directly fitting data without considering the relationship between visual observations and actions could lead to suboptimal data utilization. To this end, we propose VidMan (Video Diffusion for Robot Manipulation), a novel framework that employs a two-stage training mechanism inspired by dual-process theory from neuroscience to enhance stability and improve data utilization efficiency. Specifically, in the first stage, VidMan is pre-trained on the Open X-Embodiment dataset (OXE) for predicting future visual trajectories in a video denoising diffusion manner, enabling the model to develop a long horizontal awareness of the environment's dynamics. In the second stage, a flexible yet effective layer-wise self-attention adapter is introduced to transform VidMan into an efficient inverse dynamics model that predicts action modulated by the implicit dynamics knowledge via parameter sharing. Our VidMan framework outperforms state-of-the-art baseline model GR-1 on the CALVIN benchmark, achieving a 11.7% relative improvement, and demonstrates over 9% precision gains on the OXE small-scale dataset. These results provide compelling evidence that world models can significantly enhance the precision of robot action prediction. Codes and models will be public.

One of the great mysteries of contemporary machine learning is the impressive success of unregularized and overparameterized learning algorithms. In detail, current machine learning practice is to train models with far more parameters than samples and let the algorithm fit the data, oftentimes without any type of regularization. In fact, these algorithms are so overcapacitated that they can even memorize and fit random data (Neyshabur et al., 2015; Zhang et al., 2017). Yet, when trained on real-life data, these algorithms show remarkable performance in generalizing to unseen samples. This phenomenon is often attributed to what is described as the implicit-regularization of an algorithm (Neyshabur et al., 2015). Implicit regularization roughly refers to the learner's preference to implicitly choosing certain structured solutions as if some explicit regularization term appeared in its objective. As a canonical example, in linear optimization one can show that various forms of gradient descent, an apriori unregularized algorithm, behaves identically as regularized risk minimization penalized with the squared Euclidean norm on the parameters (Cesa-Bianchi and Lugosi, 2006). Understanding implicit regularization poses several interesting challenges. For example: how can we find the implicit bias of a given learning algorithm?

The notion of implicit bias, or implicit regularization, has been suggested as a means to explain the surprising generalization ability of modern-days overparameterized learning algorithms. This notion refers to the tendency of the optimization algorithm towards a certain structured solution that often generalizes well. Recently, several papers have studied implicit regularization and were able to identify this phenomenon in various scenarios. We revisit this paradigm in arguably the simplest non-trivial setup, and study the implicit bias of Stochastic Gradient Descent (SGD) in the context of Stochastic Convex Optimization. As a first step, we provide a simple construction that rules out the existence of a distribution-independent implicit regularizer that governs the generalization ability of SGD. We then demonstrate a learning problem that rules out a very general class of distribution-dependent implicit regularizers from explaining generalization, which includes strongly convex regularizers as well as non-degenerate norm-based regularizations. Certain aspects of our constructions point out to significant difficulties in providing a comprehensive explanation of an algorithm's generalization performance by solely arguing about its implicit regularization properties.

Augmented Lagrangian Methods (ALMs) are widely employed in solving constrained optimizations, and some efficient solvers are developed based on this framework. Under the quadratic growth assumption, it is known that the dual iterates and the Karush-Kuhn-Tucker (KKT) residuals of ALMs applied to semidefinite programs (SDPs) converge linearly. In contrast, the convergence rate of the primal iterates has remained elusive. In this paper, we resolve this challenge by establishing new quadratic growth and error bound properties for primal and dual SDPs under the strict complementarity condition. Our main results reveal that both primal and dual iterates of the ALMs converge linearly contingent solely upon the assumption of strict complementarity and a bounded solution set. This finding provides a positive answer to an open question regarding the asymptotically linear convergence of the primal iterates of ALMs applied to semidefinite optimization.

Diffusion models have become the most popular approach to deep generative modeling of images, largely due to their empirical performance and reliability.