ICML 2026 Papers

Macro placement is a fundamental step in modern VLSI physical design, determining the solution quality of high-dimensional combinatorial optimization problems. Despite recent advancements in machine learning for spatial coordinate determination, the temporal dimension of placement sequencing remains largely governed by static heuristics. In this work, we demonstrate that the placement sequence is not merely a preprocessing step but a decisive factor in optimization, where suboptimal early decisions trigger irreversible domino effects that constrain the solution space. To harness this unexplored dimension, we propose \textbf{OrderPlace}, a novel framework that automates the discovery of macro placement strategies via proxy-guided Large Language Model (LLM) evolution. Unlike existing methods that rely on manual rules like area or connectivity, OrderPlace leverages LLMs to evolve generalizable, code-level ordering strategies—ranging from static metrics to dynamic, physics-inspired mechanisms. To mitigate the prohibitive cost of evaluating sequences, we introduce a lightweight proxy evaluation mechanism that efficiently filters candidates using a deterministic greedy probe. Experimental results on the standard ISPD 2005 benchmarks demonstrate that OrderPlace discovers novel ordering strategies. Compared with WireMask-EA and the state-of-the-art method EGPlace, OrderPlace reduces wirelength by 34.04% and 14.08%, respectively.

Mixed-integer linear programming (MILP) is a foundational framework for combinatorial optimization across science and engineering, but remains hard to solve at scale due to NP-hardness.Recent learning-based methods typically model MILP instances as variable–constraint bipartite graphs and use Graph Neural Networks (GNNs) for representation learning, yet their locality limits representation power.We propose an attention-driven neural backbone that adopts an element-centric view of variables and constraints, with dual attention performing parallel intra-type self-attention and inter-type cross-attention.Across three representative tasks at the instance, element, and solving-state levels, our model consistently outperforms conventional GNN-based architectures, highlighting attention-based, element-centric modeling as a powerful foundation for learning-enhanced combinatorial optimization.

Neural Forecasters (NFs) have become a cornerstone of Long-term Time Series Forecasting (LTSF). However, recent progress has been hampered by an overemphasis on architectural complexity at the expense of fundamental forecasting structures. In this work, we revisit principled designs of LTSF. We begin by formulating a Variance Reduction Hypothesis (VRH), positing that generating and combining multiple forecasts is essential to reducing the inherent uncertainty of NFs. Guided by this, we propose Boosted Direct Output (BDO), a streamlined paradigm that synergistically hybridizes the causal structure of Auto-Regressive (AR) with the stability of Direct Output (DO), while implicitly realizing the principle of forecast combination within a single network. Furthermore, we mitigate a critical validation-test generalization gap by employing parameter smoothing to stabilize optimization. Extensive experiments demonstrate that these trivial yet principled improvements enable a direct temporal MLP to outperform recent, complex state-of-the-art models in nearly all benchmarks, without relying on intricate inductive biases. Finally, we empirically verify our hypothesis, establishing a dynamic performance bound that highlights promising directions for future research. The code is publicly available at: \url{https://github.com/Luoauoa/ReNF}.

Open-ended learning frames intelligence as emerging from continual interaction with an ever-expanding space of environments. While recent advances have utilized foundation models to programmatically generate diverse environments, these approaches often focus on discovering isolated behaviors rather than orchestrating sustained progression. In complex open-ended worlds, the large combinatorial space of possible challenges makes it difficult for agents to discover sequences of experiences that remain consistently learnable. To address this, we propose Dreaming in Code (DiCode), a framework in which foundation models synthesize executable environment code to scaffold learning toward increasing competence. In DiCode, “dreaming” takes the form of materializing code-level variations of the world. We instantiate DiCode in Craftax, a challenging open-ended benchmark characterized by rich mechanics and long-horizon progression. Empirically, DiCode enables agents to acquire long-horizon skills, achieving a 17% improvement in mean return over the strongest baseline and non-zero success on late-game combat tasks where prior methods fail. Our results suggest that code-level environment design provides a practical mechanism for curriculum control, enabling the construction of intermediate environments that bridge competence gaps in open-ended worlds.

In this paper, we introduce a model of evolution and learning in robots that co-optimizes a distribution of latent design vectors (genotypes) and a mixture of control experts (neural modules), which are gated by the latent coordinates of each decoded design (phenotype). This provides a scalable alternative to co-design algorithms that either train an individual policy for every robot, which is inefficient, or a monolithic universal controller for all robots, which results in overly conservative structures and behaviors. Our approach lies somewhere between these two extremes, preserving ancestral knowledge in a unified yet modular framework in which different body plans activate and deactivate different combinations of learned sensorimotor circuits for goal-directed behavior. This allows one part of the controller to be overhauled to better suit new species of designs as they emerge without disrupting the hard-earned knowledge contained within other expert modules. It also allows pretrained expert policies to be directly plugged into the mixture, which can steer evolution into otherwise unexplored areas of latent space containing desired morphological traits. We refer to this process as "evo by demo" and explore how it may be used to guide freeform evolution toward canonical structures defined by the pretrained model. Videos and code can be found at: https://eco-moe.github.io.

Large language models have achieved remarkable success in recent years, primarily due to self-attention. However, traditional Softmax attention suffers from numerical instability and reduced performance as the number of inference tokens increases. This work addresses these issues by proposing a new design principle for attention, viewing it as a two-stage process. The first stage (normalisation) refines standard attention by replacing Softmax with the more numerically stable Softplus followed by $l_{1}$-normalisation. Furthermore, we introduce a dynamic scale factor based on invariance entropy. We show that this novel attention mechanism outperforms conventional Softmax attention, and state-of-the-art Softmax-free alternatives. Our second proposal is to introduce a second processing stage (sharpening) which consists of a re-weighting mechanism that amplifies significant attentional weights while diminishing weaker ones. This enables the model to concentrate more effectively on relevant tokens, mitigating the attention sink phenomenon, and fundamentally improving length extrapolation. This novel, two-stage, replacement for self-attention is shown to ensure numerical stability and dramatically improve length extrapolation, maintaining a nearly constant validation loss at 16$\times$ the training length while achieving superior results on challenging long-context retrieval tasks and downstream benchmarks. Furthermore, symbolic regression experiments demonstrate that our method enables models to recover Newton's gravitational law from orbital trajectory sequences, providing evidence that appropriate attention mechanisms are crucial for foundation models to develop genuine physical world models. Our code is available at https://github.com/iminfine/freeattn .

Sparse sketches such as the sparse Johnson–Lindenstrauss transform are a core primitive in randomized numerical linear algebra because they leverage random sparsity to reduce the arithmetic cost of sketching, while still offering strong approximation guarantees. Their random sparsity, however, is at odds with efficient implementations on modern GPUs, since it leads to irregular memory access patterns that degrade memory bandwidth utilization. Motivated by this tension, we pursue a sketch–kernel co-design approach: we design a new family of sparse sketches, BlockPerm-SJLT, whose sparsity structure is chosen to enable FlashSketch, a corresponding optimized CUDA kernel that implements these sketches efficiently. The design of BlockPerm-SJLT introduces a tunable parameter that explicitly trades off the tension between GPU-efficiency and sketching robustness. We provide theoretical guarantees for BlockPerm-SJLT under the oblivious subspace embedding (OSE) framework, and also analyze the effect of the tunable parameter on sketching quality. We empirically evaluate FlashSketch on standard RandNLA benchmarks, as well as an end-to-end ML data attribution pipeline called GraSS. FlashSketch pushes the Pareto frontier of sketching quality versus speed, across a range of regimes and tasks, and achieves a global geomean speedup of roughly $1.7 \times$ over the prior state-of-the-art GPU sketches.

Standard attention mechanisms in transformers employ static token representations that remain unchanged across all pair-wise computations in each layer. This limits their representational alignment with the potentially diverse dynamics of each token-pair interaction. While they excel in domains with relatively homogeneous relationships, standard attention may be inadequate in capturing heterogeneous inter-channel dependencies of multivariate time series (MTS) data where different channel-pair interactions within a single system may be governed by entirely different physical laws or temporal dynamics. To better align the attention mechanism for such domain phenomena, we propose attention with dynamic relational priming (prime attention). Prime attention modulates token representations for each token-pair, optimizing each pair-wise interaction for that specific relationship. Our results demonstrate that prime attention consistently outperforms standard attention across benchmarks, achieving up to 6.5\% improvement in forecasting accuracy. In addition, prime attention achieves comparable performance using up to 40\% less sequence length compared to standard attention, demonstrating its superior relational modeling capabilities and potential for data efficiency.

Identifying the drivers of causal mechanism shifts, distinguishing functional changes from noise alterations, termed *dissection*, is a critical yet under-explored problem in data science (e.g., biomedical science and manufacturing). This paper introduces a more general and unified framework, the *function and noise separation* (FANS) framework, that detects and dissects shifts in non-additive, non-linear Structural Causal Models (SCMs) beyond existing additive noise models. Our approach is grounded in a theoretical independence criterion, where function shifts induce a statistical dependence between a node's parents and residual noise. Building on this foundation, we develop a practical two-stage algorithm to efficiently detect and dissect these shifts without retraining. Furthermore, we address the complex challenge of simultaneous function and noise shifts, introducing a formal assumption to resolve their inherent non-identifiability. Our results are corroborated by simulations. Our code is available at https://github.com/MLAI-Yonsei/FANS/.

Recent advances in $\textit{de novo}$ protein binder design have enabled increasing experimental validation, yet reported $\textit{in silico}$ metrics remain difficult to interpret or compare across studies due to non-standardized evaluation protocols. We introduce $\textbf{ProtDBench}$, a standardized and throughput-aware evaluation framework for protein binder design. ProtDBench defines unified benchmark tasks, evaluation protocols, and success criteria, enabling systematic analysis of how evaluation design influences observed performance. Using a large wet-lab annotated dataset, we analyze commonly used structure prediction models as evaluation verifiers, revealing substantial verifier-dependent bias and limited agreement under identical filtering protocols. We then benchmark representative open-source generative binder design methods across ten diverse protein targets under a fixed evaluation protocol. Beyond per-sequence success rates, ProtDBench incorporates throughput-aware metrics based on a fixed 24-hour budget, as well as cluster-level success criteria to account for structural diversity. Together, these results expose systematic differences induced by filtering rules, success definitions, and throughput-aware evaluation between computational efficiency, success rate, and structural diversity. Overall, ProtDBench provides a fair and reproducible evaluation pipeline that supports systematic and controlled comparison of protein binder design methods under realistic evaluation settings.

Structure-Based Drug Design (SBDD) aims to discover bioactive ligands. Conventional approaches construct probability paths separately in Euclidean and probabilistic spaces for continuous atomic coordinates and discrete chemical categories, leading to a mismatch with the underlying statistical manifolds. We address this issue by representing molecules using composite exponential-family distributions, where coordinates and categories are represented within a unified natural parameter space to evolve synchronously along exponential geodesics under the Fisher-Rao metric. To avoid the instantaneous trajectory collapse induced by geodesics directly targeting Dirac distributions, we propose Evolving Exponential Geodesic Flow for SBDD (EvoEGF-Mol), which replaces static Dirac targets with dynamically concentrating distributions and is trained with a progressive-parameter-refinement architecture. Our model approaches a reference-level PoseBusters passing rate (93.4%) on CrossDock, demonstrating remarkable geometric precision and interaction fidelity, while achieving superior performance over baseline methods on real-world MolGenBench tasks for bioactive scaffold recovery. Code is available at https://github.com/BLEACH366/EvoEGF-Mol.

Structured dilated attention has an appealing inference-time efficiency knob: it reduces the FLOPs of attention and the KV cache size by a factor of the dilation size D, while preserving long-range connectivity. While prior work studies it by training each configuration from scratch, directly sparsifying a pretrained attention model into a dilated pattern leads to severe accuracy degradation, preventing flexible reuse across inference scenarios. We introduce RAT+, a dense-pretraining architecture that augments attention with full-sequence recurrence and active recurrence learning. A single RAT+ model is pretrained densely once and can then be flexibly switched at inference time to dilated attention (optionally with local windows) or hybrid layer/head compositions, requiring only a short 1B-token resolution adaptation rather than retraining separate sparse models. At 1.5B parameters trained on 100B tokens, RAT+ closely matches dense accuracy at D = 16, and drops by about 2–3 points at D = 64 on commonsense reasoning and LongBench tasks. We further scale to 2.6B and 7.6B parameters and observe even more promising performance (e.g., a 1-point average accuracy loss with a 64× reduction in attention FLOPs and KV cache size). Code is available at https://github.com/wimh966/rat-plus.

Large Language Models (LLMs) have enabled automated heuristic design (AHD) for combinatorial optimization problems (COPs), but existing frameworks' reliance on fixed evolutionary rules and static prompt templates often leads to myopic heuristic generation, redundant evaluations, and limited reasoning about how new heuristics should be derived. We propose a novel multi-agent reasoning framework, referred to as Planning through World Model for Automated Heuristic Design via Self-Evolving LLMs (PathWise), which formulates heuristic generation as a sequential decision process over an entailment graph serving as a compact, stateful memory of the search trajectory. This approach allows the system to carry forward past decisions and reuse or avoid derivation information across generations. A policy agent plans evolutionary actions, a world model agent generates heuristic rollouts conditioned on those actions, and critic agents provide routed reflections summarizing lessons from prior steps, shifting LLM-based AHD from trial-and-error evolution toward state-aware planning through reasoning. Experiments across diverse COPs show that PathWise converges faster to better heuristics, generalizes across different LLM backbones, and scales to larger problem sizes.

Recent research has established that the impact of context in a vanilla transformer can be represented implicitly by forming a token-dependent, rank-1 patch to its MLP weights. This work extends that foundational theory to the diverse architectures of modern Large Language Models. We first demonstrate a precise, analytical solution for a Gemma-style transformer block, proving that the entire effect of a context can be perfectly mapped to rank-1 patches on its MLP weight matrices and a patch to the RMSNorm scale. We then generalize this result, providing a constructive proof and algorithm for multi-layer models. To unify these findings, we introduce a general framework centered on two core properties: input controllability and output controllability. We prove that a perfect implicit weight patch is possible for any MLP block where the inner function is input-controllable and the outer function is output-controllable. This provides a simpler and more powerful lens for understanding how transformer models transmute prompts into effective weights. This setup generalizes to a wide range of modern LLM architectures including gating, pre-/post-norm, mixture of experts and sequential/parallel transformer blocks.

Transformer attention is typically implemented using softmax normalization, which enforces attention weights with unit sum normalization. While effective in many settings, this constraint can limit flexibility in controlling attention magnitudes and may contribute to overly concentrated or unstable attention patterns during training. Prior work has explored modifications such as attention sinks or gating mechanisms, but these approaches provide only limited or indirect control over attention reweighting. We propose Affine-Scaled Attention, a simple extension to standard attention that introduces input-dependent scaling and a corresponding bias term applied to softmax-normalized attention weights. This design relaxes the strict normalization constraint while maintaining aggregation of value representations, allowing the model to adjust both the relative distribution and the scale of attention in a controlled manner. We empirically evaluate Affine-Scaled Attention in large-scale language model pretraining across multiple model sizes. Experimental results show consistent improvements in training stability, optimization behavior, and downstream task performance compared to standard softmax attention and attention sink baselines. These findings suggest that modest reweighting of attention outputs provides a practical and effective way to improve attention behavior in Transformer models.

State-of-the-art large language models require specialized hardware and substantial energy to operate. Consequently, cloud-based services that provide access to these models have become very popular. In these services, the price users pay depends on the number of tokens a model uses to generate an output–they pay a fixed price per token. In this work, we show that this pricing mechanism creates a financial incentive for providers to strategize and misreport the (number of) tokens a model used to generate an output, and users cannot prove, or even know, whether a provider is overcharging them. However, we also show that, if an unfaithful provider is obliged to be transparent about the generative process used by the model, misreporting optimally without raising suspicion is hard. Nevertheless, as a proof-of-concept, we develop an efficient heuristic algorithm that allows providers to significantly overcharge users without raising suspicion. Crucially, the cost of running the algorithm is lower than the additional revenue from overcharging users, highlighting the vulnerability of users under the current pay-per-token pricing mechanism. Further, we show that, to eliminate the financial incentive to strategize, a pricing mechanism must price tokens linearly on their character count. While this makes a provider's profit margin vary across tokens, we introduce a simple prescription that allows a provider to maintain their average profit margin when transitioning to an incentive-compatible pricing mechanism. To complement our theoretical results, we conduct experiments with large language models from the $\texttt{Llama}$, $\texttt{Gemma}$ and $\texttt{Ministral}$ families, and prompts from a popular benchmarking platform.

Function-guided protein design is a crucial task with significant applications in drug discovery and enzyme engineering. However, the field lacks a unified and comprehensive evaluation framework. Current models are assessed using inconsistent and limited subsets of metrics, which prevents fair comparison and a clear understanding of the relationships between different evaluation criteria. To address this gap, we introduce **PDFBench**, the first comprehensive benchmark for function-guided de novo protein design. Our benchmark systematically evaluates eight state-of-the-art models on 16 metrics across two key settings: description-guided design, for which we repurpose the Mol-Instructions dataset, originally lacking quantitative benchmarking, and keyword-guided design, for which we introduce a new test set, SwissTest, created with a strict datetime cutoff to ensure data integrity. By benchmarking across a wide array of metrics and analyzing their correlations, **PDFBench** enables more reliable model comparisons and provides key insights to guide future research.

Multistate mechanisms underlie many of the complex functions observed in natural proteins. The ability to rationally design multistate proteins would have transformative implications for many areas of biotechnology, yet lies beyond the capabilities of existing deep learning frameworks for protein design. To address this gap, we introduce SwitchCraft, a versatile and programmatic framework for designing state-switching proteins based on backpropagation through compositional design constraints parameterized by structure prediction models. In silico evaluations demonstrate success on a wide range of state-switching functional primitives, from allosteric regulation of motifs to discrimination of bound ligand identities. Using these primitives, we demonstrate an in silico strategy for de novo design of fluorescent biosensors to arbitrary small molecule analytes. These results position SwitchCraft at the inception of a powerful paradigm for higher-order functional protein design. Code is available at https://github.com/bjing2016/switchcraft.

We study adaptive querying for learning user-dependent quantities of interest, such as responses to held-out items and psychometric indicators, within tight question budgets. Classical Bayesian design and computerized adaptive testing typically rely on restrictive parametric assumptions or expensive posterior approximations, limiting their use in heterogeneous, high-dimensional, and cold-start settings. We introduce a persona-induced latent variable model that represents a user's state through membership in a finite dictionary of AI personas, each offering response distributions produced by a large language model. This yields expressive priors with closed-form posterior updates and efficient finite-mixture predictions, enabling scalable Bayesian design for sequential item selection. Experiments on synthetic data and WorldValuesBench demonstrate that persona-based posteriors deliver accurate probabilistic predictions and an interpretable adaptive elicitation pipeline.