Energy-based models can represent distributions over discrete structures such as molecular graphs, but an energy that is accurate at equilibrium need not yield accurate samples when the sampler stops after a fixed number of steps. We introduce finite-horizon energy learning, which adapts the acceptance energy of a Metr...
Amartya Banerjee, Xingyu Xu, Caroline Moosm\"uller et al.· 0 citations
We introduce MorphingNet, a network for symbolic regression (SR) whose units change their function continuously. Instead of searching over expressions built from a fixed operator library, MorphingNet trains the form of each function as a parameter, so SR becomes one continuous optimization problem. Its units are either...
Molecular design is often formulated as an optimization problem over existing molecular spaces. However, molecular optimization and the discovery of structurally distinct replacement molecules represent two fundamentally different search problems. LLM-based molecular design agents typically perform the former, conducti...
Yanyi Su, Chenyan Wang, Yulei Gong et al.· 0 citations
Accurate electronic band structures are essential for predicting material properties, but high-fidelity calculations are computationally demanding. We introduce O-kRystal, a dual-space orbital-learning framework that uses a lower-cost Perdew-Burke-Ernzerhof (PBE) calculation as both an energy baseline and a source of s...
Min-Sang Kang, Beom Seok Kang, Nikolai Argatoff et al.· 0 citations
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Adversarial robustness distillation typically treats a robust teacher as a fixed knowledge source and transfers robustness to a compact student in a one-way manner. This paradigm terminates teacher-student interaction once the student is distilled, thereby discarding potentially useful feedback from the distilled stude...
Zhi Li, Hao Liu, Hong-Chen Yang et al.· 0 citations
RSE-Bench is introduced, to the authors' knowledge the first benchmark for evaluating skill self-evolution under ordinary, non-adversarial noise, and a method-agnostic framework supporting consistent noise injection and process diagnostics of actual exposure and skill updates is introduced.
Tao Yu, Zhong-Tian Luo, Yu-Chen Long et al.· 0 citations
Neural networks operate naturally on finite-dimensional vectors, yet many problems require reasoning about higher-order objects such as distributions, functions, and graphs. Such objects capture relationships within a ground set and rarely admit an explicit compact representation. Moreover, we typically want a compact...
Radovan Halu\v{s}ka, Christopher Solinas, Nathan R. Sturtevant et al.· 0 citations
Vision-language models suffer significant accuracy drops under common corruptions. While test-time adaptation (TTA) successfully mitigates these shifts in CLIP-like contrastive models, its application to generative multimodal large language models (MLLMs) remains underexplored and uniquely challenging due to their sequ...
Mikolaj Piórczynski, Wojciech Masarczyk, Damian Sójka et al.· 0 citations
The growing interest in behavior foundation models, combined with recent advancements in generative modeling, has led to an appealing recipe for reinforcement learning from unlabeled data: pre-train a generative model to model occupancies, i.e., discounted state visitations, on reward-free trajectories, such that a pol...
Robin Uhrich, Marco Bagatella, N\'uria Armengol Urp\'i et al.· 0 citations
Population dynamics are often observed only as unpaired snapshots, which leave the evolution between measurements underdetermined. Second-order regularization can constrain it, but a penalty on the accelerations of sampled particles is a prior on joint particle paths, and different particle representations of the same...
Continual learning aims to acquire new knowledge while retaining previously learned knowledge. However, updating shared parameters when learning new tasks often overwrites existing knowledge, causing catastrophic forgetting. Memory replay methods mitigate catastrophic forgetting but rely on previous samples, raising pr...
Teif Aldaajani, Huda Hakami, Maha A. Thafar· 0 citations
As Large Language Models (LLMs) continue to scale, their energy consumption during inference has become a critical concern. While Autoregressive (AR) models are the industry standard, Diffusion Language Models (DLLMs) have emerged as a promising alternative capable of parallel token generation. In this paper, we perfor...
A machine-learning approach called CheMeleon provides a practical way to develop new drugs or other molecules with much less detailed, expensive experimentation.
Research Manager Mike Walker reflects on a career spanning hacker culture, cybersecurity, and AI, sharing lessons about trust, teamwork, leadership, and why solving difficult problems requires curiosity, judgment, agility—and an understanding of the rules. The post Learn the rules: The hacker mindset appeared first on Microsoft Research.
Learn how Google Antigravity and our Cheminformatics Skills accelerate drug discovery workflows, search compounds, and propose novel rigidified macrocycles.
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