This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables.We propose the Latent Prompt Transformer (LPT), a novel generative model comprising three components: (1) a latent vector with a learnable prior distribution modeled by a neural transformation of Gaussian white noise; (2) a molecule generation model based on a causal Transformer, which uses the latent vector as a prompt; and (3) a property prediction model that predicts a molecule's target properties and/or constraint values using the latent prompt. LPT can be learned by maximum likelihood estimation on molecule-property pairs. During property optimization, the latent prompt is inferred from target properties and constraints through posterior sampling and then used to guide the autoregressive molecule generation.After initial training on existing molecules and their properties, we adopt an online learning algorithm to progressively shift the model distribution towards regions that support desired target properties. Experiments demonstrate that LPT not only effectively discovers useful molecules across single-objective, multi-objective, and structure-constrained optimization tasks, but also exhibits strong sample efficiency.

Causal models are crucial for understanding complex systems andidentifying causal relationships among variables. Even though causalmodels are extremely popular, conditional probability calculation offormulas involving interventions pose significant challenges.In case of Causal Bayesian Networks (CBNs), Pearl assumes autonomy of mechanisms that determine interventions to calculate a range ofprobabilities. We show that by making simple yetoften realistic independence assumptions, it is possible to uniquely estimate the probability of an interventional formula (includingthe well-studied notions of probability of sufficiency and necessity). We discuss when these assumptions are appropriate.Importantly, in many cases of interest, when the assumptions are appropriate,these probability estimates can be evaluated usingobservational data, which carries immense significance in scenarioswhere conducting experiments is impractical or unfeasible.

Gibbs sampling is a Markov chain Monte Carlo method that is often used for learning and inference on graphical models. Minibatching, in which a small random subset of the graph is used at each iteration, can help make Gibbs sampling scale to large graphical models by reducing its computational cost. In this paper, we propose a new auxiliary-variable minibatched Gibbs sampling method, {\it Poisson-minibatching Gibbs}, which both produces unbiased samples and has a theoretical guarantee on its convergence rate. In comparison to previous minibatched Gibbs algorithms, Poisson-minibatching Gibbs supports fast sampling from continuous state spaces and avoids the need for a Metropolis-Hastings correction on discrete state spaces. We demonstrate the effectiveness of our method on multiple applications and in comparison with both plain Gibbs and previous minibatched methods.

In the context of reinforcement learning from human feedback (RLHF), the reward function is generally derived from maximum likelihood estimation of a random utility model based on pairwise comparisons made by humans. The problem of learning a reward function is one of preference aggregation that, we argue, largely falls within the scope of social choice theory. From this perspective, we can evaluate different aggregation methods via established axioms, examining whether these methods meet or fail well-known standards. We demonstrate that both the Bradley-Terry-Luce Model and its broad generalizations fail to meet basic axioms. In response, we develop novel rules for learning reward functions with strong axiomatic guarantees.

Modern neural networks are often massively overparameterized leading to high compute costs during training and at inference. One effective method to improve both the compute and energy efficiency of neural networks while maintaining good performance is structured pruning, where full network structures (e.g. In this work, we propose Bayesian Model Reduction for Structured pruning (BMRS), a fully end-to-end Bayesian method of structured pruning. BMRS is based on two recent methods: Bayesian structured pruning with multiplicative noise, and Bayesian model reduction (BMR), a method which allows efficient comparison of Bayesian models under a change in prior. We present two realizations of BMRS derived from different priors which yield different structured pruning characteristics: 1) BMRSN with the truncated log-normal prior, which offers reliable compression rates and accuracy without the need for tuning any thresholds and 2) BMRSU with the truncated log-uniform prior that can achieve more aggressive compression based on the boundaries of truncation.

Transduction is a powerful paradigm that leverages the structure of unlabeled data to boost predictive accuracy. We present TransCLIP, a novel and computationally efficient transductive approach designed for Vision-Language Models (VLMs). TransCLIP is applicable as a plug-and-play module on top of popular inductive zero- and few-shot models, consistently improving their performances. Our new objective function can be viewed as a regularized maximum-likelihood estimation, constrained by a KL divergence penalty that integrates the text-encoder knowledge and guides the transductive learning process. We further derive an iterative Block Majorize-Minimize (BMM) procedure for optimizing our objective, with guaranteed convergence and decoupled sample-assignment updates, yielding computationally efficient transduction for large-scale datasets.

We introduce Neural Conditional Probability (NCP), an operator-theoretic approach to learning conditional distributions with a focus on statistical inference tasks. NCP can be used to build conditional confidence regions and extract key statistics such as conditional quantiles, mean, and covariance. It offers streamlined learning via a single unconditional training phase, allowing efficient inference without the need for retraining even when conditioning changes. By leveraging the approximation capabilities of neural networks, NCP efficiently handles a wide variety of complex probability distributions. We provide theoretical guarantees that ensure both optimization consistency and statistical accuracy. In experiments, we show that NCP with a 2-hidden-layer network matches or outperforms leading methods.

Several problems in neuroimaging and beyond require inference on the parameters of multi-task sparse hierarchical regression models. Examples include M/EEG inverse problems, neural encoding models for task-based fMRI analyses, and climate science. In these domains, both the model parameters to be inferred and the measurement noise may exhibit a complex spatio-temporal structure. Existing work either neglects the temporal structure or leads to computationally demanding inference schemes. Overcoming these limitations, we devise a novel flexible hierarchical Bayesian framework within which the spatio-temporal dynamics of model parameters and noise are modeled to have Kronecker product covariance structure.

Most applications of machine learning to classification assume a closed set of balanced classes. This is at odds with the real world, where class occurrence statistics often follow a long-tailed power-law distribution and it is unlikely that all classes are seen in a single sample. Nonparametric Bayesian models naturally capture this phenomenon, but have significant practical barriers to widespread adoption, namely implementation complexity and computational inefficiency. To address this, we present a method for extracting the inductive bias from a nonparametric Bayesian model and transferring it to an artificial neural network. By simulating data with a nonparametric Bayesian prior, we can metalearn a sequence model that performs inference over an unlimited set of classes.

Numerous studies have demonstrated that the cognitive processes of the human brain can be modeled using the Bayesian theorem for probabilistic inference of the external world. Spiking neural networks (SNNs), capable of performing Bayesian computation with greater physiological interpretability, offer a novel approach to distributed information processing in the cortex. However, applying these models to real-world scenarios to harness the advantages of brain-like computation remains a challenge. Recently, bio-inspired sensors with high dynamic range and ultra-high temporal resolution have been widely used in extreme vision scenarios. Event streams, generated by various types of motion, represent spatiotemporal data.