Monte Carlo Tree Search

Despite the remarkable fidelity of generative models, they frequently suffer from mode collapse. Existing strategies for enhancing diversity predominantly focus on intervening during the generation trajectory. We identify a critical oversight that the standard Gaussian initialization often causes trajectories to collapse into dominant modes because it is agnostic to the guidance potential landscape. In this work, we formulate selecting the initial noise from a *guidance potential posterior*, which effectively re-weights the prior towards diversity-rich regions. To sample from this distribution efficiently, we introduce *Diversity-inducing Initialization* (DivIn), which leverages Langevin dynamics to actively navigate the initialization landscape, steering initial noise away from collapsing regions while anchoring them to the valid data manifold. Our method serves as an inference-time diversity enhancement compatible with both diffusion and flow matching models. Extensive experiments show that DivIn exhibits a superior performance in both class-to-image and text-to-image scenarios. Furthermore, we highlight that as DivIn is orthogonal to trajectory-based methods, combining them significantly expands the diversity-quality Pareto frontier beyond what either achieves in isolation.

Low-discrepancy points are designed to efficiently fill the space in a uniform manner. This uniformity is highly advantageous in many problems in science and engineering, including in numerical integration, computer vision, machine perception, computer graphics, machine learning, and simulation. Whereas most previous low-discrepancy constructions rely on abstract algebra and number theory, Message-Passing Monte Carlo (MPMC) was recently introduced to exploit machine learning methods for generating point sets with lower discrepancy than previously possible. However, MPMC is limited to generating point sets and cannot be extended to low-discrepancy sequences (LDS), i.e., sequences of points in which every prefix has low discrepancy, a property essential for many applications. To address this limitation, we introduce Neural Low-Discrepancy Sequences (*NeuroLDS*), the first machine learning-based framework for generating finite LDS. Drawing inspiration from classical LDS, we train a neural network to map indices to points such that the resulting sequences exhibit minimal discrepancy across all prefixes. To this end, we deploy a two-stage learning process: supervised approximation of classical constructions followed by unsupervised fine-tuning to minimize prefix discrepancies. We demonstrate that *NeuroLDS* outperforms all previous LDS constructions by a significant margin with respect to discrepancy measures. Moreover, we demonstrate the effectiveness of *NeuroLDS* across diverse applications, including numerical integration, robot motion planning, and scientific machine learning. These results highlight the promise and broad significance of Neural Low-Discrepancy Sequences.

We consider the problem of sampling compositional and discrete objects from a given unnormalized posterior distribution. Notably, recent studies have shown that this problem can be efficiently solved by learning a deterministic Markov Decision Process (MDP) that progressively builds each object in proportion to the posterior. In this work, however, we demonstrate that the Markovian assumption can both hamper signal propagation during training and catastrophically reduce the learned sampler's expressivity due to state aliasing. To address these issues, we propose lifting the MDP with a learnable latent dynamics that allows the underlying policy to depend on the entire past trajectory---and not only on the current state. In view of this, we refer to the resulting method as \emph{path-dependent discrete amortized inference}. Importantly, we provably extend existing learning algorithms for amortized samplers to our setting. In experiments on standard benchmark problems, we also show that our approach often leads to faster learning convergence and improved state space exploration relatively to prior techniques.

Large Language Models (LLMs) offer a promising avenue for scientific discovery, yet their application to symbolic regression is often constrained by inefficient search strategies and coarse feedback signals. Current methods typically guide LLMs using scalar metrics (e.g., global Mean Squared Error), which fail to identify which components of a proposed equation are driving performance or causing error. We introduce \textit{Influence-Guided Symbolic Regression} (IGSR), a method that frames equation discovery as an iterative two-step process combining diverse term generation with rigorous selection: an LLM generates candidate basis functions $\psi_j(\mathbf{x})$ for a linear model, which are then evaluated using granular influence scores $\Delta_j$. These scores quantify each term's marginal contribution to generalization accuracy, enabling an influence-guided pruning process that systematically refines the model structure. Integrating this mechanism into a Monte Carlo Tree Search (MCTS) enables navigating the combinatorial search space while balancing exploration of novel functional forms with exploitation of high-influence components. We demonstrate IGSR's effectiveness on a diverse suite of benchmarks, including LLM-SRBench, pharmacological PKPD models, an epidemiological simulation, and real-world genomic data. Notably, we validate the framework's capacity for genuine discovery in a case study using a high-dimensional biological dataset, in which IGSR identified a novel relationship between DNA methylation and RNA Polymerase II pausing; a hypothesis that was subsequently supported via wet-lab experimentation.

Several important learning tasks can be formulated as minimizing an entropy-regularized objective over an appropriate space of probability distributions. Mean-field Langevin dynamics (MFLD) facilitate computation in this general context, casting the minimizer as the invariant distribution of a McKean--Vlasov process, which can be numerically discretized using $N$ particles and thus simulated. However, simulating this interacting particle system has computational complexity $\mathcal{O}(N^2)$. Motivated by recent research into \emph{kernel thinning}, we propose \texttt{KT-MFLD}, in which each particle interacts only with a coreset of size $\mathcal{O}(N^{\frac{1}{2}})$. \texttt{KT-MFLD} thus reduces the computational complexity to $\mathcal{O}(N^{\frac{3}{2}})$ while, under mild regularity conditions, achieving the same convergence guarantees (up to logarithmic factors) as MFLD. Our theoretical analysis is empirically confirmed on tasks including the training of student-teacher neural networks, quantization with maximum mean discrepancy, and computation of predictively-oriented posteriors in a post-Bayesian framework.

Natural Language Querying for Time Series Databases (NLQ4TSDB) aims to assist non-expert users retrieve meaningful events, intervals, and summaries from massive temporal records. However, existing Text-to-SQL methods are not designed for continuous morphological intents such as shapes or anomalies, while time series models struggle to handle ultra-long histories. To address these challenges, we propose Sonar-TS, a neuro-symbolic framework that tackles NLQ4TSDB via a "Search-Then-Verify" pipeline. Analogous to active sonar, it utilizes a feature index to "ping'' candidate windows via SQL, followed by generated Python programs to "lock on'' and verify candidates against raw signals. To enable effective evaluation, we introduce NLQTSBench, the first large-scale benchmark designed for NLQ over TSDB-scale histories. Our experiments highlight the unique challenges within this domain and demonstrate that Sonar-TS effectively navigates complex temporal queries where traditional methods fail. This work presents the first systematic study of NLQ4TSDB, offering a general framework and evaluation standard to facilitate future research.

Model-based reinforcement learning (RL) methods that leverage search are responsible for many milestone breakthroughs in RL. Sequential Monte Carlo (SMC) recently emerged as an alternative to the Monte Carlo Tree Search (MCTS) algorithm which drove these breakthroughs. SMC is easier to parallelize and more suitable to GPU acceleration. However, it also suffers from large variance and path degeneracy which prevent it from scaling well with increased search depth, i.e., increased sequential compute. To address these problems, we introduce Twice Sequential Monte Carlo Tree Search (TSMCTS). Across discrete and continuous environments TSMCTS outperforms the SMC baseline as well as a popular modern version of MCTS as a policy improvement operator, scales favorably with sequential compute, reduces estimator variance and mitigates the effects of path degeneracy while retaining the properties that make SMC natural to parallelize.

Large Reasoning Models (LRMs) achieve remarkable inference-time improvements through parallel thinking. However, existing methods rely on redundant sampling of reasoning trajectories, failing to effectively explore the reasoning space to uncover high-quality solutions. To address these limitations, we propose **D**ecoding **T**ree **S**ketching (DTS), a plug-and-play decoding framework for structural multi-trajectory exploration and reasoning selection. For reasoning exploration, DTS sketches a backbone tree of the reasoning space by selectively branching at decision tokens. For reasoning selection, guided by length-accuracy anti-correlation, DTS designs an early termination to prioritize short and reliable trajectories during decoding. Experimental results across four LRMs and datasets demonstrate that DTS significantly enhances accuracy by **14\%** and reduces repetitive generation by **8\%** on average. Notably, DTS enables smaller models to outperform larger models with 10$\times$ the size, highlighting its potential to strengthen reasoning capabilities.

A critical bottleneck in automating AI research is the execution of complex machine learning engineering (MLE) tasks. MLE differs from general software engineering due to computationally expensive evaluation (e.g., model training) and opaque performance attribution. Current LLM-based agents struggle here, often generating monolithic scripts that ignore execution costs and causal factors. We introduce **MARS** (**M**odular **A**gent with **R**eflective **S**earch), a framework optimized for autonomous AI research. MARS relies on three pillars: (1) Budget-Aware Planning via cost-constrained Monte Carlo Tree Search (MCTS) to explicitly balance performance with execution expense; (2) Modular Construction, employing a "Design-Decompose-Implement" pipeline to manage complex research repositories; and (3) Comparative Reflective Memory, which addresses credit assignment by analyzing solution differences to distill high-signal insights. MARS achieves state-of-the-art performance among open-source frameworks on MLE-Bench under comparable settings, maintaining competitiveness with the global leaderboard's top methods. Furthermore, the system exhibits qualitative "Aha!" moments, where 63% of all utilized lessons originate from cross-branch transfer, demonstrating that the agent effectively generalizes insights across search paths.

Standard approaches to goal-conditioned reinforcement learning (GCRL) that rely on temporal-difference learning can be unstable and sample-inefficient due to bootstrapping. While recent work has explored contrastive and supervised formulations to improve stability, we present a probabilistic alternative, called survival value learning (SVL), that reframes GCRL as a survival learning problem by modeling the distribution of time-to-goal from each state. This structured distributional Monte Carlo perspective yields a closed-form identity that expresses the goal-conditioned value function as a discounted sum of survival probabilities, enabling value estimation via a hazard model trained via maximum likelihood on both event and right-censored trajectories. We introduce three practical value estimators, including finite-horizon truncation and two binned infinite-horizon approximations to capture long-horizon objectives. Experiments on offline GCRL benchmarks show that SVL combined with hierarchical actors matches or surpasses strong hierarchical TD and Monte Carlo baselines, excelling on complex, long-horizon tasks.

Operator splitting algorithms are a cornerstone of modern first-order optimization, decomposing complex problems into simpler subproblems solved via proximal operators. However, most functions lack closed-form proximal operators, which has long restricted these methods to a narrow set of problems. Hamilton-Jacobi-based proximal operator (HJ-Prox) is a recent derivative-free Monte Carlo technique based on Hamilton-Jacobi PDE theory, that approximates proximal operators numerically. In this work, we introduce a unified framework for operator splitting via HJ-Prox, which allows for deployment of operator splitting even when functions are not proximable. We prove that replacing exact proximal steps with HJ-Prox in algorithms such as proximal point, proximal gradient descent, Douglas–Rachford splitting, Davis–Yin splitting, and primal–dual hybrid gradient preserves convergence guarantees under mild assumptions. Numerical experiments demonstrate HJ-Prox is competitive and effective on a wide variety of statistical learning tasks.

Compositional data---vectors encoding relative proportions---arise across scientific domains, including ecology, geochemistry, and genomics. The features in these data often come with known hierarchical structure (e.g., taxonomies, phylogenies, ontologies), yet existing methods either ignore this structure, discard the intrinsic Aitchison geometry, are designed for binary trees, or yield incomplete coordinate systems. We describe *PolyILR*, a canonical orthonormal decomposition of the Aitchison tangent space aligned with any tree topology. Our construction defines a weighted local geometry at each internal node capturing full branching structure, then lifts these to a global orthonormal basis where every coordinate corresponds to a specific tree location. On microbiome and single-cell benchmarks, PolyILR yields stable, interpretable features and enables inference at multiscale tree resolution. We also establish a novel theoretical connection to softmax classifiers, suggesting possible applications to probabilistic modeling.

We introduce a recursive AlphaZero style Monte--Carlo tree search algorithm, "RMCTS". It first generates the search tree using prior policies, and then recursively re-estimates action values by using the regularized optimal posterior policies from ``Monte--Carlo tree search as regularized policy optimization'' (Grill et al., 2020) at each node of the search tree, starting from the leaves and working back up to the root. We find that RMCTS matches or exceeds the quality of AlphaZero's MCTS-UCB in a tiny fraction of the time.

We investigate the complexity of covariance matrix estimation for Gibbs distributions based on dependent samples from a Markov chain. We show that when $π$ satisfies a Poincaré inequality and the chain possesses a spectral gap, we can achieve similar sample complexity using MCMC as compared to an estimator constructed using i.i.d. samples, with potentially much better query complexity. As an application of our methods, we show improvements for the query complexity in both constrained and unconstrained settings for concrete instances of MCMC. In particular, we provide guarantees regarding isotropic rounding procedures for sampling uniformly on convex bodies.

Offline goal-conditioned reinforcement learning (GCRL) often struggles with long-horizon tasks, where errors in value estimation accumulate and produce unreliable policies. It is typically assumed that effective long-term planning is infeasible without specialized training. In contrast, our work demonstrates that existing GCRL policies can complete long-horizon tasks when combined with a lightweight, training-free planning wrapper. We find that standard goal-conditioned value functions encode locally consistent geometric structure sufficient for planning. Our approach, Test-Time Graph Search (TTGS), constructs a graph over the offline dataset and employs an adaptive subgoal selection strategy. To address unreliable value estimates during shortest-path search, we propose a novel mechanism that softly penalizes long-distance transitions. Our method incurs negligible computational overhead and requires no additional supervision or parameter updates. On the OGBench benchmark, TTGS significantly boosts success rates across multiple base learners and tasks, with primary gains on challenging long-horizon locomotion tasks where some success rates are improved from near-zero to over 90\%, often matching or outperforming methods that require complex auxiliary training. Code and videos can be found at https://ktolnos.github.io/ttgs.

We study smooth nonconvex optimization using only noisy pairwise comparisons, without access to gradients or function values. We propose Noisy-Comparison Random Search (NCRS), a simple direct-search method that samples random directions and performs accept/reject updates from comparison feedback. Under a low-dimensional active-subspace structure, NCRS adapts to the intrinsic dimension $k\le d$ rather than the ambient dimension $d$. For a uniform-margin comparison oracle with advantage $p$, NCRS achieves $\epsilon$-first-order stationarity with comparison complexity $\mathcal{O}(k/(p^2\epsilon^2))$. We also introduce a gap-dependent confidence model, where comparison reliability decreases as the objective-value gap between the two candidates becomes small, and analyze a confidence-weighted voting variant of NCRS. For this oracle, the method achieves $\epsilon$-first-order stationarity with total comparison complexity $\mathcal{O}(k^2/\epsilon^4)$. These results provide intrinsic-dimension convergence guarantees for noisy comparison-based random search in smooth nonconvex optimization.

Neural-network wave functions in Variational Monte Carlo (VMC) have achieved great success in accurately representing both ground and excited states. However, achieving sufficient numerical accuracy in state overlaps requires increasing the number of Monte Carlo samples, and consequently the computational cost, with the number of states. We present a nearly constant sample-size approach, Multi-State Importance Sampling (MSIS), that leverages samples from all states to estimate pairwise overlap. To efficiently evaluate all states for all samples, we introduce Excited Pfaffians. Inspired by Hartree-Fock, this architecture represents many states within a single neural network. Excited Pfaffians also serve as generalized wave functions, allowing a single model to represent multi-state potential energy surfaces. On the carbon dimer, we match the $\mathcal{O}(N_s^4)$-scaling natural excited states while training $>200\times$ faster and modeling 50\% more states. Our favorable scaling enables us to be the first to use neural networks to find all distinct energy levels of the beryllium atom. Finally, we demonstrate that a single wave function can represent excited states across various molecules.

Latent state space systems are ubiquitous in statistical modelling, arising naturally when time series are observed through noisy measurements. However, training deep state space models (DSSMs) at scale remains difficult. Two largely distinct strategies have emerged for training DSSMs. The first, auto-encoding DSSMs, trains generative models by optimising a variational lower bound. The second backpropagates through the outputs of classical sequential Monte Carlo (SMC) algorithms. Such approaches can train DSSMs for both discriminative and generative tasks, but their inherently sequential forward passes scale poorly on modern hardware. We propose \emph{parallel variational Monte Carlo} (PVMC), a new training method that bridges these paradigms and robustly trains DSSMs for both discriminative and generative tasks. Across a set of benchmark experiments, PVMC matches or exceeds state-of-the-art performance while training $10\times$ faster than the fastest competing SMC-based approach.

While plan-and-infill decoding in Masked Diffusion Models (MDMs) shows promise for mathematical and code reasoning, performance remains highly sensitive to slot infilling order, often yielding substantial output variance. We introduce DiffuSearch, a framework that formulates slot selection as decision making and optimises infilling orders through Monte Carlo Tree Search (MCTS). DiffuSearch uses look-ahead simulations to evaluate partial completions before commitment, systematically exploring the combinatorial space of generation orders. Experiments show an average improvement of 3.2% over autoregressive baselines and 8.0% over baseline plan-and-infill, with notable gains of 19.5% on MBPP and 4.9% on MATH500. Our analysis reveals that while DiffuSearch predominantly follows sequential ordering, incorporating non-sequential generation is essential for maximising performance. We observe that larger exploration constants, rather than increased simulations, are necessary to overcome model confidence biases and discover effective orderings. These findings establish MCTS-based planning as an effective approach for enhancing generation quality in MDMs.

Sampling from unnormalized multimodal distributions with limited density evaluations remains a fundamental challenge in machine learning and natural sciences. Successful approaches construct a bridge between a tractable reference and the target distribution. Parallel Tempering (PT) serves as the gold standard, while recent diffusion-based approaches offer a continuous alternative at the cost of neural training. In this work, we introduce Conditional Diffusion Sampling (CDS), a framework that combines these two paradigms. To this end, we derive Conditional Interpolants, a class of stochastic processes whose transport dynamics are governed by an exact, closed-form stochastic differential equation (SDE), requiring no neural approximation. Although these dynamics require sampling from a non-trivial initialization distribution, we show both theoretically and empirically that the cost of this initialization diminishes for sufficiently short diffusion times. CDS leverages this by a two-stage procedure: (1) PT is used to efficiently sample the initial distribution, and then (2) samples are transported via the transport SDE. This combination couples the robust global exploration of PT with efficient local transport. Experiments suggest that CDS has the potential to achieve a superior trade-off between sample quality and density evaluation cost compared to state-of-the-art samplers.